3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
7.4712 -0.0986 1.3250 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0668 2.0389 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4739 3.4225 -0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 0.5995 -0.4382 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3355 -0.8133 -0.2423 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4942 0.2577 -0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3824 0.5028 -0.0482 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1761 -0.7138 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0005 -0.9460 -0.0584 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8344 0.3816 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 -1.6393 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 1.5268 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5967 -1.0775 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0804 1.5814 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5677 -1.0654 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8717 -1.9007 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3837 -1.7601 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9751 1.2702 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4674 1.3131 -0.8765 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6674 1.2515 -1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5530 -1.4572 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0477 -0.1796 1.2564 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4993 1.2477 1.2671 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6143 1.3027 -1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9254 -2.5414 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3403 -0.7640 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9150 0.7811 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 2.6372 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3427 0.3942 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7604 -0.1458 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9247 -1.6486 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7845 0.6964 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2318 -2.0658 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7853 -2.3880 1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7205 0.0673 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6289 -1.4182 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 -2.7149 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7942 -1.5098 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8092 1.1970 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8171 2.5545 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2455 -1.7804 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0062 -0.9508 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4030 1.7454 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3731 2.4746 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6848 -2.7763 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4360 -2.1228 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8064 -2.7677 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5956 -1.2921 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5732 0.8355 2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 2.3176 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 1.5174 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1369 0.7176 -2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 1.2823 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 2.2879 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1264 -2.4680 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 -1.5667 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0685 -0.8902 1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7184 -0.6616 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8007 1.7298 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6574 1.3588 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2696 2.3386 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 0.8790 -2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3589 -2.8913 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7243 -3.2256 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9898 -2.6427 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9415 -1.3290 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3408 0.2898 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3951 -1.0496 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6123 1.5252 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0304 -0.0883 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1282 2.4694 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4768 3.2317 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7015 0.4002 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7038 2.9373 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2638 1.2635 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6869 -0.3682 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 4.2435 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1147 -1.9864 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8111 0.3540 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6154 1.7596 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1050 -1.8903 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3744 -1.5191 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2117 -3.1349 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5812 -2.1062 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8380 -3.4718 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8248 -2.1681 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 73 1 0 0 0 0
2 23 1 0 0 0 0
2 74 1 0 0 0 0
3 28 1 0 0 0 0
3 77 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 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 43 1 0 0 0 0
14 44 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
24 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 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 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
29 30 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 1 0 0 0 0
31 34 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
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,10S,13R,14R,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
4.2 InChl
InChI=1S/C31H52O3/c1-19(2)20(3)9-10-21(18-32)22-13-15-31(8)24-11-12-26-28(4,5)27(34)25(33)17-29(26,6)23(24)14-16-30(22,31)7/h19,21-22,25-27,32-34H,3,9-18H2,1-2,4-8H3/t21-,22+,25-,26-,27-,29+,30+,31-/m0/s1
4.3 InChlKey
FZQBDKYUEXGPTH-ZULJEEASSA-N
4.4 Canonical SMILES
CC(C)C(=C)CC[C@@H](CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(C[C@@H]([C@@H](C4(C)C)O)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
