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
-5.7290 -1.5672 -1.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9911 2.8499 -1.3810 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9373 0.8786 1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3809 0.9366 -0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0863 0.8906 0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0167 -0.5112 -0.1354 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9767 -0.1856 -0.2413 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5596 -0.6533 -0.5108 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4244 -0.1769 0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0822 1.2108 0.1003 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3623 0.4304 0.2906 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8086 2.2860 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 1.9337 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0976 -1.5520 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3187 -1.5716 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2950 2.2541 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7931 1.8468 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 -1.1433 -0.2831 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9372 0.3448 0.1727 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0490 -2.0745 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4903 0.9206 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 1.4362 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9616 0.5205 2.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8240 -0.4811 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7936 -0.5583 -2.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4234 -1.1384 0.0980 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3987 -2.1078 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 1.6796 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5372 0.9461 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5084 1.1849 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3993 -2.5401 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 -2.6930 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2405 -3.5961 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0137 -0.7811 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 0.0991 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3738 -0.3673 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1451 0.2068 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2844 2.9862 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 2.7362 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9808 2.9631 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3252 1.7621 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 -1.3630 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 -2.5606 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 -1.9919 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8974 -2.2604 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7243 3.2565 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3663 2.0329 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 2.5734 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9003 2.1696 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 -1.1590 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3264 -2.5334 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0906 -2.7532 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4788 0.8795 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 1.6555 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3609 0.7754 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1943 1.5535 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2089 2.4320 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 0.4749 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 1.2711 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4921 -0.4483 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4285 -0.3800 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4509 -1.0320 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7441 -1.0016 -2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8206 0.4655 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0333 -1.1000 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3556 -1.2728 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7833 -3.1346 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 -1.8832 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7189 0.9472 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2493 1.8894 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 1.9929 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 0.3790 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0543 0.9232 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5882 1.0352 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3486 2.2575 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0519 -2.4831 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4067 3.6048 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3746 -2.1806 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6078 -2.3280 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6118 -3.7487 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1839 -4.6058 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1624 -3.4775 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3122 1.2483 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 76 1 0 0 0 0
2 28 1 0 0 0 0
2 77 1 0 0 0 0
3 29 1 0 0 0 0
3 83 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 24 1 0 0 0 0
18 31 1 0 0 0 0
18 50 1 0 0 0 0
19 26 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 27 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-3a,8-bis(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
4.2 InChl
InChI=1S/C30H50O3/c1-19(2)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(33)27(4,17-31)22(26)10-13-29(23,28)6/h20-25,31-33H,1,7-18H2,2-6H3/t20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30+/m0/s1
4.3 InChlKey
PHMKDBZGQWXPAZ-MZFJGDBOSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)CO
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)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
