1. Primary Information
| English name: | (R)-2-(((2R,3R)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl)oxy)-3-(3,4-dihydroxyphenyl)propanoic acid |
| CAS No.: | 115939-25-8 |
| Molecular formula: | C36H30O16 |
| Molecular weight: | 718.6 g/mol |
| SMILES: | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O |
| Structural class: | |
| Other identifiers: |
(2S,3S)-4-((1e)-3-((1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propen-1-yl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid 3-((1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl) ester dan shen suan B danfensuan B lithospermic acid B monardic acid B |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 20mg | HPLC≥98% | 320 | -20℃，充氮保存 | in stock | - |
| Kehua Intelligence | 100mg | HPLC≥98% | 1120 | -20℃，充氮保存 | in stock | - |
| Kehua Intelligence | 500mg | HPLC≥98% | 2880 | -20℃，充氮保存 | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-[(E)-3-[(2R,3R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
4.2 InChI
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31-,32+/m1/s1
4.3 InChIKey
SNKFFCBZYFGCQN-PDVBOLEISA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O
4.5 Isomeric SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O
