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
-2.6715 -2.7129 -1.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2474 -1.3393 -0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1898 1.2841 0.4395 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3474 1.3317 -0.1658 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9167 -0.0858 0.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8914 -0.1415 -0.2762 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4479 -0.0125 0.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4725 -0.3610 -0.4493 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1574 1.2082 -0.3296 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0252 2.5319 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2301 0.5723 0.5639 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4615 -0.6731 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0379 -0.9857 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2841 2.1598 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5343 2.4733 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3518 -1.1912 -0.1169 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7703 2.0360 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5998 0.9350 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 1.3403 2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3793 2.0309 -1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 -1.8585 -0.0559 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7947 0.4168 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7743 -0.5914 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 -0.1170 -1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1665 1.2929 -1.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1594 -2.0929 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1622 -1.0309 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1653 -2.4138 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5323 1.3728 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3405 0.6811 1.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8133 -3.6730 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3041 -2.3866 2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 -0.8267 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6880 -0.5627 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5640 0.1001 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6152 3.4380 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 2.6866 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 0.2379 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6930 0.0005 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9920 -1.6017 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -2.0451 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 -0.8832 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9956 3.2181 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 1.8359 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 2.5157 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0180 3.3667 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1888 -1.4497 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3154 2.6542 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9886 2.4564 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 1.2198 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3539 1.4806 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1611 1.2061 2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8176 2.3104 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5329 0.5547 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 1.9970 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 3.0986 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3220 1.5988 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0472 -2.2191 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3557 -0.9774 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3463 -0.8257 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3275 -0.5845 -2.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 0.9397 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9590 -0.5423 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7832 2.1395 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5847 0.3993 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1764 1.4498 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 -3.0737 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0663 -2.0684 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2378 1.2318 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3645 2.4227 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6167 1.2115 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1466 1.7099 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8882 0.0087 2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4237 0.5163 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7657 -3.6308 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8495 -3.5679 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5789 -3.9041 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7398 -4.5339 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1632 -3.2838 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5696 -1.4838 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 75 1 0 0 0 0
2 27 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 23 1 0 0 0 0
16 28 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 23 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 26 1 0 0 0 0
21 58 1 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
22 30 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
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,5aR,5bR,7aR,11R,11aR,11bS,13aS,13bR)-11-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
4.2 InChl
InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-22,24-25,32H,1,9-17H2,2-8H3/t19-,20-,21-,22-,24+,25+,27+,28+,29+,30-/m0/s1
4.3 InChlKey
POKGESLRCWHPFR-MOQBHFQDSA-N
4.4 Canonical SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](CC(=O)C5(C)C)O)C)C)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
