{ "tool": "checkHNMR V2.1.3-beta", "saved": "2026-10-30T23:14:23.844Z", "reports": [ { "tool": "V2.1.3-beta", "label": "1", "input": { "label": "1", "smiles": "COC(=O)/C=C/c1ccccc1O", "description": "1H NMR (400 MHz, CDCl3) δ 8.01 (d, J = 16.1 Hz, 1H), 7.47 (dd, J = 7.7 Hz, 1H), 7.27–7.21 (m, 1H), 6.92 (t, J = 7.5 Hz, 1H), 6.85 (d, J = 8.1 Hz, 1H), 6.63 (d, J = 16.1 Hz, 1H), 3.81 (s, 3H).", "f19": "", "p31": "", "hrms": "HRMS (ESI) m/z: [M + H]+ calcd for C10H11O3 179.0703; found 179.0705" }, "smiles_read": "COC(=O)/C=C/c1ccccc1O", "smiles_ok": true, "formula_structure": "C10H10O3", "hrms": { "formula": "C10H10O3", "ion_formula": "C10H11O3", "ion": "[M + H]+", "note": "" }, "freq": 400, "H_reported": 9, "H_structure": 10, "signals": [ { "n": 1, "text": "8.01 (d, J = 16.1 Hz, 1H)", "shift": 8.01, "mult": "d", "J": [ "16.1" ], "Japp": [], "Jhet": [], "Jimp": [], "nH": 1, "app": false, "br": false }, { "n": 2, "text": "7.47 (dd, J = 7.7 Hz, 1H)", "shift": 7.47, "mult": "dd", "J": [ "7.7" ], "Japp": [], "Jhet": [], "Jimp": [], "nH": 1, "app": false, "br": false }, { "n": 3, "text": "7.27–7.21 (m, 1H)", "shift": 7.24, "mult": "m", "J": [], "Japp": [], "Jhet": [], "Jimp": [], "nH": 1, "app": false, "br": false }, { "n": 4, "text": "6.92 (t, J = 7.5 Hz, 1H)", "shift": 6.92, "mult": "t", "J": [ "7.5" ], "Japp": [], "Jhet": [], "Jimp": [], "nH": 1, "app": false, "br": false }, { "n": 5, "text": "6.85 (d, J = 8.1 Hz, 1H)", "shift": 6.85, "mult": "d", "J": [ "8.1" ], "Japp": [], "Jhet": [], "Jimp": [], "nH": 1, "app": false, "br": false }, { "n": 6, "text": "6.63 (d, J = 16.1 Hz, 1H)", "shift": 6.63, "mult": "d", "J": [ "16.1" ], "Japp": [], "Jhet": [], "Jimp": [], "nH": 1, "app": false, "br": false }, { "n": 7, "text": "3.81 (s, 3H)", "shift": 3.81, "mult": "s", "J": [], "Japp": [], "Jhet": [], "Jimp": [], "nH": 3, "app": false, "br": false } ], "spans": [ [ 26, 51 ], [ 53, 78 ], [ 80, 97 ], [ 99, 123 ], [ 125, 149 ], [ 151, 176 ], [ 178, 190 ] ], "verdicts": { "item1": "subcategory: exchangeable proton not reported", "item3": "partner unverifiable? (check)", "item4a": "inconsistent", "item4b": "consistent", "item6a": "consistent", "item6b": "consistent", "item6": "consistent" }, "findings": { "findings1": "reported 9 H; structure 10 H (1 exchangeable)", "findings3": "#5 6.85: J = 8.1 - no partner; partner may be an m/br signal", "findings4a": "#2 7.47 (dd): 1 J reported, 2 expected", "findings4b": "", "findings6a": "", "findings6b": "2 pair(s) of different signals with a shared J; all dnu/J >= 8 or exempt (AB, J_app)" }, "alerts": [ { "level": "A", "item": "item4a", "verdict": "inconsistent", "title": "Item 4(a). Multiplicity and coupling constants do not agree", "text": "The number of coupling constants does not fit the multiplicity (for example, a dd with one J, or a t with two different J).", "details": [ "#2 7.47 (dd): 1 J reported, 2 expected" ], "signals": [ 2 ] }, { "level": "B", "item": "item3", "verdict": "partner unverifiable? (check)", "title": "Item 3. Coupling partner cannot be verified", "text": "The partner of this coupling constant may be a multiplet without constants, a broad signal or a heteronucleus; the description does not make it possible to verify it.", "details": [ "#5 6.85: J = 8.1 - no partner; partner may be an m/br signal" ], "signals": [ 5 ] }, { "level": "C", "item": "item1", "verdict": "subcategory: exchangeable proton not reported", "title": "Item 1. Exchangeable proton not reported", "text": "Fewer protons than the structure, by the number of exchangeable protons (OH, NH): a subcategory, not counted as an inconsistency.", "details": [ "reported 9 H; structure 10 H (1 exchangeable)" ], "signals": [] } ], "not_checked": {}, "note": "", "info": "", "reading": "green", "reading_notes": "", "conclusion": "INCONSISTENT: item 4(a) (substantive). The description does not agree with itself or with the structure: a check against the spectrum in the SI or the raw data (FID) is advisable. Also to check by hand: 3", "code": "9445-9C84-5432", "svg": "\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n" } ], "responses": {} }