3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
1.3317 2.7791 -0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1788 1.0534 0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4900 2.0340 -0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5730 0.6801 -2.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 -0.8932 0.1640 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7256 0.3902 -0.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3109 0.5735 -0.3843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4114 -1.0593 -0.3113 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0075 -0.7811 -0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9194 -2.1802 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8696 1.6674 -0.2343 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3374 -1.9518 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1551 0.2183 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5708 -0.7624 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7228 1.6106 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2231 -2.1334 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6250 1.4895 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1476 -0.7114 1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8179 1.1082 -1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 -1.3514 -1.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1647 0.0280 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2653 -1.4007 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1514 1.4571 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0616 0.6357 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1444 -1.7441 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1578 -1.1606 -1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 1.0309 1.4658 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5832 0.7619 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9092 1.0689 2.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 0.7875 -0.3741 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3859 0.5243 -0.6775 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9394 -0.8160 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2814 -2.0718 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9804 -0.8811 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 0.2153 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7965 -0.9433 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 -2.8070 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9918 -2.8170 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9734 1.9421 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9033 -2.8791 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 -1.7767 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0517 1.5514 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6069 2.6291 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5992 -2.7870 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 -2.8112 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 1.4968 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1692 2.3672 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 0.1210 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1507 -0.5187 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 -1.6061 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7039 0.3566 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8637 1.4229 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2630 1.9911 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2421 -2.3553 -2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0594 -0.6412 -2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6431 -1.3000 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 -1.5144 2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 -1.8190 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1328 0.9704 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5960 2.4478 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2406 -1.7145 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8126 -1.4919 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8408 -2.7757 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8729 -2.1793 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8509 -0.4930 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2542 -1.1330 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8499 2.0329 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 3.5546 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 1.5433 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8984 -0.1925 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2602 0.1511 3.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8573 1.2186 3.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4788 1.9003 3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2951 0.0264 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9622 1.3410 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7131 2.0148 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5170 0.5438 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2465 -2.1317 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7980 -2.9739 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2813 -2.0916 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4595 0.0160 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3780 -1.8330 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 68 1 0 0 0 0
2 24 2 0 0 0 0
3 30 1 0 0 0 0
3 76 1 0 0 0 0
4 31 1 0 0 0 0
4 77 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 14 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 17 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 21 2 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 23 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 31 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H48O4/c1-17(2)25(34)21(31)15-18(3)19-9-13-29(7)20(19)16-22(32)26-28(6)12-11-24(33)27(4,5)23(28)10-14-30(26,29)8/h18,21-23,25-26,31-32,34H,1,9-16H2,2-8H3/t18-,21+,22+,23+,25+,26+,28+,29+,30+/m1/s1
4.3 InChlKey
WLNDANGOFVYODW-XCXJHVMUSA-N
4.4 Canonical SMILES
CC(CC(C(C(=C)C)O)O)C1=C2CC(C3C4(CCC(=O)C(C4CCC3(C2(CC1)C)C)(C)C)C)O
4.5 lsomeric SMILES
C[C@H](C[C@@H]([C@H](C(=C)C)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O
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
