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
3.3821 -2.3389 0.7309 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8374 0.9227 0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8929 -1.6958 0.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7048 -0.6817 -0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9590 0.6050 0.5213 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5194 0.8414 -0.0367 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3092 -0.5140 0.0985 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7798 -1.9062 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3873 -0.4089 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 -0.4569 -0.1224 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5928 -1.6347 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 0.5589 -0.9738 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9702 -0.9821 0.8697 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8695 1.8681 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2361 1.8953 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8898 1.9240 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0337 -0.0894 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4602 0.6859 0.7567 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4904 1.3982 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7348 2.0173 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5045 -1.7911 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2908 -0.3107 -1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2611 0.0936 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7995 0.4047 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2123 -0.7909 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6345 -2.2918 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 -2.7195 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7290 0.0080 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8147 -1.3290 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5004 -1.4014 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 -2.5738 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2552 0.6387 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 -0.7750 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4328 1.8854 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 2.7986 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 2.8887 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0913 1.6358 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4160 2.3242 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 2.6366 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4046 0.3864 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2535 0.6438 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 1.8487 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2332 2.2096 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1573 2.7393 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9379 2.4537 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 -1.9857 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1607 -2.6528 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8379 -1.0896 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3746 -0.3844 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0163 0.6533 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1232 -2.4860 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5763 -0.4098 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9709 0.7520 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1625 1.5906 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2628 -1.1226 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 51 1 0 0 0 0
2 18 1 0 0 0 0
2 54 1 0 0 0 0
3 21 1 0 0 0 0
3 55 1 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 14 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 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 18 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 23 2 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 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
21 46 1 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 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5S,6R,9S,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-diol
4.2 InChl
InChI=1S/C20H32O3/c1-12-13-4-5-15-18(2)8-7-16(22)19(3,11-21)14(18)6-9-20(15,10-13)17(12)23/h13-17,21-23H,1,4-11H2,2-3H3/t13-,14+,15+,16-,17+,18-,19-,20-/m1/s1
4.3 InChlKey
JSICAMHPRQJNMG-WWWUCTDISA-N
4.4 Canonical SMILES
CC12CCC(C(C1CCC34C2CCC(C3)C(=C)C4O)(C)CO)O
4.5 lsomeric SMILES
C[C@@]12CC[C@H]([C@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)(C)CO)O
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
