3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-2.7145 -2.8680 -0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8727 3.0676 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1862 1.3731 -0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 -0.4388 -0.1255 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0729 0.8912 -0.0479 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3909 0.5823 -0.4607 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4273 -0.9052 -0.8863 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0373 -1.3290 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 0.0140 -0.7995 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5387 0.7605 0.6010 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7474 1.8840 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1665 -1.6124 0.2615 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1285 -1.0520 1.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7859 1.0898 -1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2441 -0.6134 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1601 -1.0784 -2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2433 0.6874 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0463 -1.0854 -1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5403 1.8249 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 1.1706 2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 -0.3077 2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4818 -2.5435 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0987 0.4884 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 1.3398 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6391 1.1960 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3198 -1.1709 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1696 -2.4013 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2517 2.6642 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0541 2.4033 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5133 -1.7929 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 -0.9434 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 0.6450 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 1.7434 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0918 -0.6722 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6517 -0.8463 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2052 -0.7583 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 -2.1247 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6850 -0.4836 -3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4407 -1.6475 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4858 -1.7957 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8824 -0.6536 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9147 1.5963 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 1.9027 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5667 2.1329 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4310 0.4219 2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9518 1.2698 2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 -0.4389 3.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3502 -2.7862 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6435 -3.1650 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 -2.8609 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8014 0.9898 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2417 -3.1849 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 3.7306 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 52 1 0 0 0 0
2 19 1 0 0 0 0
2 53 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 23 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,6R,9S,10R,11S,13R,14R)-13-hydroxy-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
4.2 InChl
InChI=1S/C20H30O3/c1-12-5-6-14(22)19(4)8-7-13-16-17(2,11-21)9-15(23)18(16,3)10-20(12,13)19/h5-6,12-13,15-16,21,23H,7-11H2,1-4H3/t12-,13-,15+,16+,17+,18-,19-,20-/m0/s1
4.3 InChlKey
IWKFSFPXCJSJDZ-BQOCRIQKSA-N
4.4 Canonical SMILES
C[C@H]1C=CC(=O)[C@]2([C@@]13C[C@]4([C@@H](C[C@]([C@H]4[C@@H]3CC2)(C)CO)O)C)C
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
7. 相关靶点
8. 相关疾病
