3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
8.3453 -0.5610 -0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2253 -0.0758 0.5740 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4874 1.1119 -0.1527 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5945 -0.3776 -0.3833 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7158 0.2984 0.3824 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1149 -0.5396 0.0301 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9963 0.9853 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2020 -1.4016 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2704 2.3132 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 -1.6018 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 1.8319 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8410 0.7904 -0.3405 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7265 -0.4274 1.2627 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1025 -0.1432 2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 1.1931 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7617 -1.7001 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2689 1.9770 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 2.0124 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3671 0.7186 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2594 -0.8459 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2806 -1.7717 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9516 -0.4513 -0.9827 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1484 0.0998 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6164 -1.9397 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7739 -0.4758 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1609 0.0889 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2872 -0.9457 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3867 1.4019 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4621 -1.6705 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1088 -1.9669 -1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6988 2.0726 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5778 -0.3690 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 0.1000 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1025 -1.4460 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 -2.2772 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 3.2194 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1171 2.5749 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 -1.8953 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9985 -2.4657 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1164 2.1202 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 2.3133 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6442 0.9849 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5281 -0.2156 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3383 0.6858 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 -0.1103 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 -1.0684 2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8030 1.3542 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 0.2991 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8007 2.0401 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 -1.5791 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -2.6636 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 2.9084 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6061 1.9630 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3219 2.9639 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8202 1.6524 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6645 0.6466 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2908 -0.7414 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9643 -1.8748 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6445 -0.1830 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5503 -2.0636 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6786 -2.5692 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8351 -0.2682 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7836 -0.2018 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1750 1.1936 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5171 -2.4394 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5064 -2.2149 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8051 -2.3728 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1519 -0.2382 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8094 -1.5656 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7583 0.2852 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2452 -0.4568 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5267 2.0691 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3418 -2.3227 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6035 -0.9494 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5953 -2.2919 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2592 -2.6366 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9654 -1.4686 -2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0021 -2.5963 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8757 2.1579 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6713 3.0852 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5465 1.5698 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 70 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 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 33 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 18 2 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 42 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 21 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 18 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
19 22 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 22 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
23 25 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 26 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 71 1 0 0 0 0
28 31 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 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
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,9R,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-8-22(20(2)3)10-9-21(4)25-14-17-30(7)27-12-11-23-19-24(31)13-16-28(23,5)26(27)15-18-29(25,30)6/h8,12,20-21,23-26,31H,9-11,13-19H2,1-7H3/b22-8-/t21-,23+,24+,25-,26+,28+,29-,30+/m1/s1
4.3 InChlKey
WQJVRXVXTPDIHC-UTRUMNAWSA-N
4.4 Canonical SMILES
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)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
