3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
-6.2519 2.8486 -0.9189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 -1.1434 -0.0508 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0816 -2.1309 0.3251 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2999 -2.0895 -0.0509 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8789 0.6306 0.6953 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4230 -1.4114 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8814 -0.0728 -0.2968 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5113 -0.1060 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2087 -3.2847 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0979 -0.0201 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7507 -3.3815 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2670 0.6995 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2674 0.6353 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6131 -2.2449 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9746 -1.5715 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 2.1157 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 -1.5793 -0.7271 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9174 -0.5013 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0045 -2.7262 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0170 2.1360 -0.8568 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0969 2.8303 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3039 0.5703 2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2702 0.4710 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9591 0.0099 -1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0354 -0.2714 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6489 -2.6630 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5042 0.0711 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9252 1.3743 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7211 2.6446 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4589 1.3560 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9319 2.9058 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4143 3.8992 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5665 -2.3264 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3888 -0.0192 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 -3.0685 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 -4.2368 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 0.7484 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3452 -0.4114 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0969 -4.2632 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0673 -3.4966 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1903 1.5603 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3981 1.1039 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4922 -2.5050 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6270 -3.1890 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 -2.0865 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3412 -1.7311 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 2.1781 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 2.6766 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3793 -1.3691 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0648 -0.0457 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6491 0.2944 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0455 -1.2303 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 -3.2413 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 -3.4703 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 -1.9650 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5593 2.2115 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5870 2.9265 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9233 3.8630 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2412 1.0849 2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 1.0565 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4044 -0.4569 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2817 0.7616 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0332 1.0976 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3354 -0.5671 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8553 0.5732 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2810 -1.0199 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2883 0.0041 -2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9038 -0.3383 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4380 0.5654 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9805 -2.8647 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5207 -2.3778 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3001 -3.6081 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0500 3.7671 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1600 -0.7214 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6819 0.1235 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8469 2.4869 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7885 2.2598 2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5856 0.4248 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8364 3.0925 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7592 3.7800 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1297 2.0522 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5757 3.7237 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1373 4.7309 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2779 4.2234 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 73 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 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 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 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 21 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 21 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 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 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 27 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 28 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 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
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,10S,13S,14S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23?,26?,27+,29-,30+,31-/m1/s1
4.3 InChlKey
XJLZCPIILZRCPS-FDOILGMWSA-N
4.4 Canonical SMILES
C[C@H](CCC(=C)C(C)C)C1CC[C@]2([C@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(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
