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
0.1335 0.7629 0.7863 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5326 -0.0507 -1.9213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9321 2.7267 0.9985 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9076 -0.9207 -1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6462 -0.6451 0.8557 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0002 -0.7158 -1.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 -0.8613 2.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3853 2.2838 -1.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0629 -2.3377 -0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9564 0.0053 -1.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 -0.1579 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 0.4157 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0689 1.5424 0.2130 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4725 -0.9327 0.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5552 1.1815 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9623 -1.2861 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2609 -0.5344 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9926 -0.1250 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3077 -0.0904 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 -1.2405 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7269 1.0909 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9614 1.1233 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 -1.2080 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7495 -0.0261 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5326 0.3429 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6872 1.7791 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 -1.7401 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9498 1.1765 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0963 1.9879 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 -2.1912 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3092 -1.5277 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0107 0.7213 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4481 3.4277 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 -0.2704 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5927 -0.8898 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 -2.1614 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1335 1.9998 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2567 2.1251 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5950 -3.0550 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3586 -0.8786 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 32 1 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 17 1 0 0 0 0
5 35 1 0 0 0 0
6 17 2 0 0 0 0
7 18 2 0 0 0 0
8 22 1 0 0 0 0
8 38 1 0 0 0 0
9 23 1 0 0 0 0
9 39 1 0 0 0 0
10 24 1 0 0 0 0
10 40 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R)-1,3,5-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)19)12(20)24-11-8(17)3-14(23,13(21)22)4-9(11)18/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11?,14?/m1/s1
4.3 InChlKey
OGYBSNRRBNHPNK-LPSXRXAPSA-N
4.4 Canonical SMILES
C1C(C(C(CC1(C(=O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O
4.5 lsomeric SMILES
C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白毛藤 |
Herba Solani Lyrati |
- |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
7. 相关靶点
8. 相关疾病
