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
7.9860 1.4405 0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4721 -0.7406 -0.2632 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6770 -1.6364 -0.7793 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4342 -0.0973 0.3683 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7737 0.7105 0.1307 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5659 -1.8039 0.0204 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0433 -0.9858 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0391 0.0294 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2610 0.8077 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6300 -2.8810 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8033 -0.2683 -0.5131 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8055 -2.9792 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3435 1.2022 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 -1.3478 0.8745 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9423 0.2421 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3119 -0.7772 -1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8900 -1.2476 -1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2185 0.3145 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5293 1.9436 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7524 1.7853 1.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7255 0.8067 0.7321 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7213 -0.5119 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4256 -2.5602 1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1252 -0.4008 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0954 0.4574 -0.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5126 0.3906 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6033 1.8874 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5722 1.0995 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4302 2.7587 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3273 2.3618 -1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4150 -1.9683 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6207 -0.7900 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9498 -2.1791 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0975 -0.6529 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8176 0.7414 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0767 1.5938 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5078 1.3142 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3282 -2.8131 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9033 -3.7790 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8813 -1.1442 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2532 -3.9443 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7559 -2.9096 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3724 0.3644 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6864 1.9591 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4071 -0.7274 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 -0.2616 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0870 0.7204 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5497 1.0547 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 -1.6157 -2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4058 -0.0054 -2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 -1.8818 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9093 -0.4481 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2598 1.1273 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9489 1.6885 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4620 2.4006 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9803 2.7282 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7377 2.7283 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1169 2.0516 2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8832 -0.0533 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8190 -0.9390 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3158 0.4951 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8262 -3.2396 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7686 -3.1330 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2493 -2.2573 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5713 -1.3999 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0583 -0.0047 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2982 1.7401 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1598 -0.0267 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8091 -0.6616 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5144 0.8057 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3982 2.1788 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5624 0.9407 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5904 0.7110 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3792 2.8810 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0749 3.7611 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6975 2.3265 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 1.7457 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9756 3.3774 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 67 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 20 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 25 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 68 1 0 0 0 0
26 28 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,10S,13R)-17-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20-23,25-27,30H,2,7-10,12-18H2,1,3-6H3/t20-,21-,22+,23+,25?,26?,27?,28+,29-/m1/s1
4.3 InChlKey
CMQUSRGUOMCHOZ-UAIIRZNTSA-N
4.4 Canonical SMILES
CC[C@H](CC[C@@H](C)C1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)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
