3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
1.0052 2.9243 0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 1.3243 1.9191 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1354 -2.7098 1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5935 1.5126 -1.9738 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2743 1.5807 -0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 -0.9160 -0.1196 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5816 -0.6674 -0.6859 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3233 0.5806 -0.0755 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6747 0.4451 -0.2272 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4251 1.8302 -0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0559 0.2113 1.2419 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2252 0.3851 0.0140 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9523 1.5661 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4945 -1.9338 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1849 -0.7101 0.7664 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6198 -1.9568 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5753 -2.0516 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5532 0.8285 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8350 -1.4866 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8327 -0.7368 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -2.0762 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7061 0.0469 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 1.7111 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6315 0.1979 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9437 0.1004 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 -0.4148 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5931 0.7316 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 2.1831 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 -0.2864 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5108 2.5062 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8610 1.3301 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 -1.8781 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 -2.8713 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 -0.8403 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1837 -2.9571 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 -1.6685 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 -2.5438 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 -2.7147 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8190 -1.7449 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3987 -0.8179 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8053 -0.4312 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8897 -0.8973 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5559 -2.7732 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2979 -2.5204 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6742 1.9386 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5637 2.5639 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6976 0.3881 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 -0.8186 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0855 0.8781 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 2.6796 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1087 0.9824 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7437 -0.4750 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1889 0.7128 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 -3.0689 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6452 1.1513 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 50 1 0 0 0 0
2 11 1 0 0 0 0
2 51 1 0 0 0 0
3 19 1 0 0 0 0
3 54 1 0 0 0 0
4 18 2 0 0 0 0
5 23 1 0 0 0 0
5 55 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 20 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 2 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4R,5S,9S,10S,13S,16R)-2,16-dihydroxy-5,9-bis(hydroxymethyl)-5-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
4.2 InChl
InChI=1S/C20H30O5/c1-11-12-4-5-13-19(10-22)7-3-6-18(2,9-21)14(19)8-15(23)20(13,16(11)24)17(12)25/h12-15,17,21-23,25H,1,3-10H2,2H3/t12-,13-,14+,15+,17+,18+,19+,20-/m0/s1
4.3 InChlKey
WXQUCBGDXVGUBN-IIRAHQKESA-N
4.4 Canonical SMILES
C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)CO)CO
4.5 lsomeric SMILES
-
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 |
| 尾叶香茶菜 |
Taillikeleaf Rabdosia |
Rabdosia excisa |
7. 相关靶点
8. 相关疾病
