3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
1.9769 0.5824 -0.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9271 0.2610 -2.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 0.2704 1.8721 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0191 -0.7562 -0.4118 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4167 -0.7322 -1.0234 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8670 0.3719 -0.9969 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3217 0.3972 -0.4868 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4651 -0.0793 0.9799 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3647 -1.7000 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5569 -2.1811 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3256 0.4642 -0.3526 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7004 -1.0061 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9883 -2.4248 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4366 -1.5881 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9790 1.7573 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7344 0.6274 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3385 -0.9991 -2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3676 0.9995 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7609 1.8662 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8372 2.7687 -1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9841 2.4822 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7504 0.7913 1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8001 -2.1729 2.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 -0.5359 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3876 1.3322 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9536 -0.1948 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 0.3280 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3774 -2.6971 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1141 -1.8342 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0839 -2.8639 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5411 -2.5598 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9781 1.0626 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 -1.3731 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 -1.2054 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0791 -3.4940 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6930 -2.2774 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6504 0.8704 2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6455 0.0413 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 -0.0821 -3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3192 -1.3375 -2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 -1.7707 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3768 2.7240 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 1.0727 -2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8002 3.1053 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4532 3.6525 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1583 2.3517 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0065 2.8592 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6621 3.0926 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 2.6388 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9468 -0.2550 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8232 1.3287 2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5483 1.1630 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 -1.5882 3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7811 -3.2512 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 0.6222 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 43 1 0 0 0 0
3 18 1 0 0 0 0
3 55 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 24 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 23 2 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 42 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 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,4S,5R,8aR)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
4.2 InChl
InChI=1S/C20H32O3/c1-12-7-9-15(18(21)17-13(2)6-8-14(12)17)20(5)11-10-16(23-20)19(3,4)22/h6,14-18,21-22H,1,7-11H2,2-5H3/t14-,15+,16+,17+,18+,20-/m0/s1
4.3 InChlKey
VKLKRGLKYBVHLB-DCDDNHAVSA-N
4.4 Canonical SMILES
CC1=CC[C@@H]2[C@@H]1[C@@H]([C@@H](CCC2=C)[C@@]3(CC[C@@H](O3)C(C)(C)O)C)O
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
