3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
6.1258 0.0459 1.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7067 0.8434 0.5573 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5281 -0.3227 -0.1398 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8520 0.6366 0.3095 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4499 -0.7740 0.6425 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0751 -0.1484 0.2072 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6420 1.3024 -0.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8781 -0.9053 -0.0938 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9776 -1.6895 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 -1.8918 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 2.2123 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5061 0.4760 -0.4977 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7736 1.7541 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5765 2.2997 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9376 -1.2711 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2747 1.4883 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 0.9156 2.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3457 -0.3645 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9702 0.3706 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7825 1.2168 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8712 -1.8061 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5898 -0.9999 2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4687 -1.1178 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9315 0.3019 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2659 1.9505 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8669 -0.5559 -0.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2359 -1.9276 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 -0.1953 -2.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6377 1.7602 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9186 -1.4590 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1405 -2.1454 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9459 0.7389 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1683 -0.3176 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 -1.4148 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 -2.5197 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1754 -1.8167 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6460 -1.9874 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8247 -2.8643 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4781 2.4997 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0302 3.0026 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9215 0.8592 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 1.9239 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 2.7011 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9342 3.3306 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 2.2129 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -2.2416 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7062 -1.3313 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7407 2.4543 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 1.1295 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1115 -0.0595 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 1.4373 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2299 1.4628 2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9847 0.3360 -2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5974 -1.3553 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3235 -0.1680 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3839 0.8618 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1878 2.2171 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 -2.8116 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0383 -1.4182 1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6413 -0.9623 2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9808 -1.9984 2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2525 -0.2710 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4799 0.7726 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6522 0.2582 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8091 1.2321 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9732 2.7440 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5248 2.4365 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8400 -0.6850 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8818 -2.5289 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1466 -2.4756 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8992 -0.3341 -2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3572 0.4921 -3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 -1.1590 -2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6042 1.6855 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8325 2.2191 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0107 2.4485 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0050 -1.3594 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4529 -0.8118 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6560 -2.4910 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2326 -2.1035 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8788 -1.9555 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8268 -3.1676 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7140 -0.5504 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 83 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 33 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 23 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 26 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 24 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 27 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
4.2 InChl
InChI=1S/C30H52O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
PCZXEAAHGUQDNV-KFHUPZAUSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@]3([C@H]4CC[C@@H]5[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H](C5(C)C)O)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
