| SpectraBase Compound ID | 9al3R90vIjT |
|---|---|
| InChI | InChI=1S/C75H51O47/c76-30-1-21(2-31(77)51(30)90)65(101)112-44-14-25(9-38(84)55(44)94)64(100)111-20-50-61(119-69(105)26-10-41(87)59(98)48(17-26)116-73(109)49-19-43(89)60(99)74(110)117-49)62(120-70(106)27-11-39(85)56(95)45(15-27)113-66(102)22-3-32(78)52(91)33(79)4-22)63(121-71(107)28-12-40(86)57(96)46(16-28)114-67(103)23-5-34(80)53(92)35(81)6-23)75(118-50)122-72(108)29-13-42(88)58(97)47(18-29)115-68(104)24-7-36(82)54(93)37(83)8-24/h1-19,50,61-63,75-99,110H,20H2/t50-,61-,62+,63-,75+/m1/s1 |
| InChIKey | AIYIWRGLVYHWBQ-USZIYBFXSA-N |
| Mol Weight | 1704.2 g/mol |
| Molecular Formula | C75H51O47 |
| Exact Mass | 1703.160064 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6yRvaDGAJIH |
|---|---|
| Name | Tannic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1703.160063735 u |
| Formula | C75H51O47 |
| InChI | InChI=1S/C75H51O47/c76-30-1-21(2-31(77)51(30)90)65(101)112-44-14-25(9-38(84)55(44)94)64(100)111-20-50-61(119-69(105)26-10-41(87)59(98)48(17-26)116-73(109)49-19-43(89)60(99)74(110)117-49)62(120-70(106)27-11-39(85)56(95)45(15-27)113-66(102)22-3-32(78)52(91)33(79)4-22)63(121-71(107)28-12-40(86)57(96)46(16-28)114-67(103)23-5-34(80)53(92)35(81)6-23)75(118-50)122-72(108)29-13-42(88)58(97)47(18-29)115-68(104)24-7-36(82)54(93)37(83)8-24/h1-19,50,61-63,75-99,110H,20H2/t50-,61-,62+,63-,75+/m1/s1 |
| InChIKey | AIYIWRGLVYHWBQ-USZIYBFXSA-N |
| SMILES | OC1=C(C(=CC(C(OC[C@@]2([C@]([C@@]([C@]([C@](OC(C=3C=C(C(=C(OC(C=4C=C(C(=C(C4)O)O)O)=O)C3)O)O)=O)(O2)[H])(OC(C=2C=C(C(=C(C2)OC(C=2C=C(C(=C(C2)O)O)O)=O)O)O)=O)[H])(OC(C=2C=C(C(=C(C2)OC(C=2C=C(C(=C(C2)O)O)O)=O)O)O)=O)[H])(OC(C=2C=C(C(=C(C2)O)O)OC(C=2C=C(C(=C([O]2)O)O)O)=O)=O)[H])[H])=O)=C1)OC(=O)C=1C=C(C(=C(C1)O)O)O)O |