3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
2.5013 0.7067 2.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1824 -3.2193 -0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0033 0.7998 -0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 0.6011 -0.1460 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2801 0.5922 0.5981 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6109 0.3274 -0.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5528 -0.6147 0.3627 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5862 -0.7695 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3908 1.8069 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9442 -0.1845 0.3881 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3021 -0.8526 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 1.5749 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4673 1.9186 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8047 -1.9489 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 -1.9500 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0217 -1.6709 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4831 0.5027 -1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1940 0.5830 -0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9756 -0.5696 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5693 -2.0687 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9014 1.9238 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7103 0.5834 -1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6996 0.7224 0.1309 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4901 -0.2193 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2683 1.9111 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5364 -1.5536 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7513 0.5161 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0506 -0.3108 -0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2788 0.3193 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2884 -0.5799 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5232 -0.5726 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6351 1.6954 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6800 -0.5029 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4852 2.0490 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 2.6980 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8647 -0.1558 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2333 1.4928 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6051 2.4783 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5067 2.0795 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9391 2.7824 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3950 -2.7718 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6771 -2.1711 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5772 -1.9186 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 -2.9100 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4457 -1.8381 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5497 -2.2589 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 -0.2947 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 0.3025 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0912 1.4362 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1721 0.8077 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3994 2.8507 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9061 1.9529 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2407 1.5175 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2310 -0.2247 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 0.6647 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8196 0.7794 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6416 0.6609 2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 -0.4521 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 -1.1728 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4999 2.6110 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 2.4576 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 1.7627 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5484 -1.4749 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0115 -2.4701 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8827 1.4429 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6284 0.7917 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4069 1.6324 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8783 -1.2842 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9963 0.4682 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3053 0.3466 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5113 -1.2267 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2354 -1.1011 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9576 -0.6719 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2825 -1.5739 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2954 -0.1521 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9264 1.6344 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4790 2.1293 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8033 2.3998 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 57 1 0 0 0 0
2 20 2 0 0 0 0
3 23 1 0 0 0 0
3 67 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 33 1 0 0 0 0
8 11 2 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 20 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 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
17 49 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 26 2 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 68 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,9S,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,9-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-15-one
4.2 InChl
InChI=1S/C29H46O3/c1-17(2)18(3)8-9-19(4)23-16-25(31)26-22-11-10-21-20(5)24(30)12-13-28(21,7)29(22,32)15-14-27(23,26)6/h17-19,21,23-24,30,32H,5,8-16H2,1-4,6-7H3/t18-,19-,21+,23-,24+,27-,28+,29-/m1/s1
4.3 InChlKey
UUNSVTLYXUARLO-IOYHBVEGSA-N
4.4 Canonical SMILES
C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC(=O)C2=C3CC[C@H]4C(=C)[C@H](CC[C@@]4([C@]3(CC[C@]12C)O)C)O
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
