3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-5.9995 -1.1871 -0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 -2.3077 -1.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 0.9645 -0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7347 -0.4740 -0.3789 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0695 0.7569 0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1588 -0.4380 -0.1698 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3811 0.5489 0.6207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2650 1.9364 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3305 -0.3368 -0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7906 -0.3114 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9107 1.0984 -0.6763 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7678 1.9566 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9620 0.5370 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8355 2.1178 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2463 -1.9160 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 2.0088 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3643 -1.3874 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 1.5958 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9953 -1.1430 0.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5262 -0.9123 0.5298 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1358 -0.1797 -1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0799 0.2322 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4866 -1.9708 0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1129 -1.2430 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4575 1.0847 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5443 -1.1199 0.5648 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0526 0.3241 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5240 1.6742 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6275 1.5136 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 1.0206 2.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 -2.5881 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2419 -1.8553 1.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 -0.8654 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 0.2079 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 1.6735 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8754 2.9574 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6108 -0.8835 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 2.6448 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9624 2.3842 -0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5208 2.7110 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5813 2.7351 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4664 -2.4924 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4538 -2.4804 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 3.0183 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6840 1.6539 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4111 1.6930 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 2.6183 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1790 1.0232 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7410 -0.6728 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3955 -1.0439 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2479 0.8845 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0936 -0.6325 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4134 -0.5747 -2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7428 -0.8059 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0787 0.2688 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4669 0.8368 2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9259 -2.9725 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1831 -1.8577 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6329 -1.9800 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8430 2.1124 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8380 0.6267 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8390 -1.6154 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1453 0.3313 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8245 0.8354 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4459 1.6983 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9549 1.0719 -2.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8979 2.6981 -2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7200 1.4595 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3707 1.2933 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3475 2.5534 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4603 1.0255 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0230 2.0386 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9602 0.3669 2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 -3.1349 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3893 -2.6203 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 -3.1361 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8928 -1.4927 2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3268 -1.7094 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0685 -2.9342 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3673 -2.0872 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 80 1 0 0 0 0
2 17 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 37 1 0 0 0 0
10 24 2 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
11 28 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 20 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 23 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 24 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 26 1 0 0 0 0
19 31 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 32 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one
4.2 InChl
InChI=1S/C30H48O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h17-19,22-25,32H,9-16H2,1-8H3/t18-,19+,22+,23+,24+,25-,27-,28+,29-,30-/m1/s1
4.3 InChlKey
UHBYXZSSQWLZHC-PGAMCGFJSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)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
