3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-2.3871 1.2029 -0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 2.2657 -0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8061 -0.8638 0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7520 0.2970 -0.2763 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6483 -0.4998 -0.2755 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1829 0.8877 0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2931 0.0416 -0.1259 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2731 1.6790 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2739 -2.1834 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 1.9697 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7307 -1.5720 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6389 -1.3244 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7656 -2.4785 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 -1.0876 1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9700 -1.1791 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4607 0.2477 -0.5749 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4762 1.0538 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0910 1.1158 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 0.0950 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3904 0.6990 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2689 0.3198 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0139 -0.6861 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5991 0.3301 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 -0.4241 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8778 2.4805 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 1.7710 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 -2.1390 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7154 -3.0390 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4768 2.9504 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 2.0773 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9891 -1.7052 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3918 -2.5459 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6915 -1.5755 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5317 -1.2453 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0032 -2.7307 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0130 -3.3728 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9916 -0.1666 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 -1.7728 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 -1.5426 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6702 -1.2156 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 -1.9492 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 0.2003 2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1020 1.9382 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5784 1.1984 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6196 1.3642 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1155 0.7807 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5078 -0.7818 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 0.9741 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9005 0.1108 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8453 0.7431 -2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7706 1.7130 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2465 0.0270 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3086 1.2710 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 2.9357 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5952 -0.5349 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1028 -1.6574 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
2 54 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 23 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 10 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 2 0 0 0 0
21 53 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methanol
4.2 InChl
InChI=1S/C20H34O2/c1-6-18(3)12-8-16-19(4)11-7-10-17(2,14-21)15(19)9-13-20(16,5)22-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,17-,18+,19-,20+/m0/s1
4.3 InChlKey
MONXCRDSDZQGGT-HMGBVJPOSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC3(C2CCC(O3)(C)C=C)C)C)CO
4.5 lsomeric SMILES
C[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@@](O3)(C)C=C)C)C)CO
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
