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
6.4024 1.5232 1.3378 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5614 3.5526 -0.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7816 -1.2463 0.3830 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6747 -1.0994 -0.3324 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7602 -0.1687 -0.2435 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2054 0.3769 -0.1131 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1994 -0.3526 0.2840 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7255 0.6546 -0.5165 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7452 -1.7591 -0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3921 -2.6847 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 -0.4260 0.2161 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2149 1.2534 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1955 1.4219 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 -2.0995 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 -2.8148 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3285 0.5834 -0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1555 -1.8546 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1690 -1.6424 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6668 -1.0334 1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5567 -1.4382 -1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 2.0463 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1607 -0.2101 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6173 -0.2223 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9242 0.6894 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8406 -2.0751 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6409 2.3382 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4650 1.2365 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3627 1.9159 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8121 -0.4649 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8543 -1.1518 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2593 3.1273 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4583 2.0242 1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8114 -0.3307 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2164 0.5285 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1543 -0.2695 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8086 -3.4088 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3215 -3.0211 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3601 -0.3104 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2263 1.5498 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8473 1.9641 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 1.3854 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5241 2.4352 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4303 -3.1279 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6845 -2.0585 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2285 -3.8229 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9575 -2.7293 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2497 0.7254 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7596 -2.5963 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2978 -2.0659 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1645 -1.7305 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8520 -2.4055 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6307 -1.1051 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0452 -1.8009 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2566 -0.0616 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1621 -2.4430 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0765 -0.7405 -2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5194 -1.4468 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8448 2.1140 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6240 2.8512 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2329 -0.2629 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2552 0.2009 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1987 -0.2812 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 1.0348 -2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7141 1.3785 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2754 -3.0705 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4761 -1.3687 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8681 -2.0728 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8468 3.2685 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9813 2.4917 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9055 -0.4145 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5605 -1.4556 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5393 0.2799 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4172 -1.0472 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7852 -2.2026 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9239 -0.9267 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7777 3.9582 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6778 2.9411 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4735 2.9982 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5331 1.1598 2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9711 2.8323 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 2 0 0 0 0
2 31 1 0 0 0 0
2 80 1 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
21 59 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 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 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
26 69 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 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 76 1 0 0 0 0
31 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
(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-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/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
ZUBZPUNHXGLZSQ-BHMAJAPKSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4C(CC5)C(=C)CO)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=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
