3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
-0.5458 0.0005 0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6787 2.0114 -0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1331 1.4486 -1.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2196 -0.1120 2.6232 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3618 -1.0900 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0905 1.0715 -0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0232 -2.0864 -0.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1802 2.0985 0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1361 0.1234 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7439 0.6005 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9380 -0.3014 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9963 -0.0870 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1759 0.2046 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 0.0954 -1.1462 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6629 0.4169 1.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2020 0.2533 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2950 -0.9872 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7117 -1.5612 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6826 -0.4940 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7072 -1.2865 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1285 -0.9142 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4922 0.4297 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1100 -1.9051 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8374 0.7827 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4552 -1.5520 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8189 -0.2082 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1164 3.0482 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0924 -1.3792 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3513 0.3117 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 -1.1643 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3994 -0.8445 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6589 0.7904 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9913 -0.5163 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4143 1.4846 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9531 2.2262 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4779 1.6493 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6822 0.3735 3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7009 -2.6440 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1432 -1.3469 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3091 -1.1024 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8058 0.4986 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5200 -2.2857 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7132 1.1795 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8448 -2.9575 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2096 -2.3341 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6687 -0.6905 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5708 4.0411 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4473 2.9337 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5810 3.0272 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
9 26 1 0 0 0 0
9 46 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
17 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C18H22O9/c1-25-14-7-10(3-5-11(14)19)4-6-15(22)27-16-12(20)8-18(24,9-13(16)21)17(23)26-2/h3-7,12-13,16,19-21,24H,8-9H2,1-2H3/b6-4+/t12-,13-,16?,18?/m1/s1
4.3 InChlKey
SSSAJVICHISXEW-VZMDPSMBSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OC2C(CC(CC2O)(C(=O)OC)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)OC)O)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
