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
-2.0148 1.2760 0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6221 -0.9002 -1.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2894 -0.4399 0.5999 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2076 -0.1286 0.3406 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0693 0.3582 -0.5211 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6074 1.3488 0.3950 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5965 0.0271 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7070 1.8694 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 -1.9551 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 2.1093 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3267 -0.7910 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7643 -1.5112 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5335 0.0589 0.6803 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0261 -2.3194 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7013 -0.0785 2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 2.0913 1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 0.6444 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4540 0.5704 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4129 -0.6368 -0.3464 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8908 -1.9945 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5226 0.2959 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8430 0.1055 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3735 -0.4587 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 -0.0134 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1889 2.3720 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0817 2.3608 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 -2.2830 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0768 -2.5354 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0277 3.1836 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 1.7942 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3870 -1.8586 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1861 -0.6972 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8285 -1.7788 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3937 -1.8363 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1232 0.3435 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5156 -2.1943 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1139 -3.3860 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5299 -0.6863 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0192 0.9603 2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8888 -0.2525 2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 1.5176 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4830 2.3759 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1149 3.0186 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5644 0.3804 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2286 1.7364 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1909 0.2826 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2909 1.6418 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 0.0602 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5215 0.4361 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0881 -2.7340 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3711 -1.8988 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 -2.4498 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2115 1.2220 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 -0.0507 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5332 0.8564 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2691 -0.7781 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 19 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 15 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 18 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 14 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 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 21 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
(2R)-2-[(2R,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]but-3-en-2-ol
4.2 InChl
InChI=1S/C20H34O2/c1-7-19(5,21)16-13-15-18(4)11-8-10-17(2,3)14(18)9-12-20(15,6)22-16/h7,14-16,21H,1,8-13H2,2-6H3/t14-,15+,16+,18-,19+,20+/m0/s1
4.3 InChlKey
OOLRCVXXZSHYDM-ZWDFGCBGSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC3(C2CC(O3)C(C)(C=C)O)C)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@@H](O3)[C@@](C)(C=C)O)C)(C)C
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
