3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
1.3970 0.7473 -1.1027 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8095 2.1402 1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7604 0.2789 2.9567 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8389 -1.4012 -1.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7431 -3.0647 -0.3152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 2.7185 -0.7188 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8895 0.7031 -0.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6783 -2.0003 0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6463 1.2848 -0.6744 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6145 1.4669 0.8450 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4953 0.1131 1.5674 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7938 0.3575 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9986 -0.8107 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4163 -0.9354 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8763 -1.8974 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 1.5023 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8468 0.5836 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0570 1.0858 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 0.2777 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 0.8797 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1522 -1.0684 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6670 0.1145 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3037 -1.8335 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5611 -1.2422 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 2.2502 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7919 2.1093 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4717 -0.2696 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7229 0.9406 -1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5894 -0.0078 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 -1.8184 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 2.2034 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1225 0.9275 3.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 -0.4749 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4492 -2.0998 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1936 2.1612 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5997 1.9368 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 -1.5654 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -2.8888 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7686 1.6439 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4576 -1.4306 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 15 1 0 0 0 0
4 34 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 22 1 0 0 0 0
7 39 1 0 0 0 0
8 24 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 30 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
4.2 InChl
InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1
4.3 InChlKey
QMPHZIPNNJOWQI-GDDAOPKQSA-N
4.4 Canonical SMILES
C1C(C(C(C=C1C(=O)O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
