3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
6.4898 -2.1549 -1.5855 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5691 -0.9354 -2.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6109 -1.4378 0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2360 -2.1650 -0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0148 1.3939 -0.7420 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6577 1.7151 0.6330 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1259 -0.3675 0.0877 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2082 2.4000 -0.8163 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1654 -1.2932 0.8194 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0037 1.0076 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3304 -0.1122 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6341 3.2564 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7531 -1.0286 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5291 -0.5280 1.0209 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7496 3.6075 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5896 1.8857 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8697 1.7707 -1.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1544 1.2728 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4452 -2.6065 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4748 -0.4048 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3088 0.8175 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0180 1.5218 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 -1.7209 2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1475 -2.3922 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4723 -1.7109 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 0.6671 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 3.0141 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9265 -0.1724 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1442 0.7369 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3732 0.0856 -1.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6213 -0.4705 0.3551 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0191 -1.0960 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0935 -1.6920 2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1418 -0.0700 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4867 -2.7939 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5386 -0.1855 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 2.7634 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 -0.3474 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 -0.4416 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4270 3.6686 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7651 3.6991 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 -1.8724 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3515 -1.4784 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1037 -1.1528 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 3.8097 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6916 4.5229 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5844 1.5605 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 1.5226 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 1.2534 -2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0926 2.8418 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 0.2083 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 1.8209 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4197 1.4729 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0782 -3.2563 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 -3.1689 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3265 0.6223 2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1329 1.5141 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8973 2.4857 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3791 -2.2561 2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2882 -0.8714 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7624 -2.4016 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3360 -3.3656 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5534 -1.8049 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 1.0169 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3787 -0.2257 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 3.8927 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7331 3.3394 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5995 2.6900 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6339 -0.1094 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2617 -0.9982 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0243 0.7562 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2050 0.5842 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9120 0.8077 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1063 1.7112 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1151 0.8583 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4817 0.3444 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4984 -1.2160 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7150 -2.1719 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5229 -2.6247 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1173 -1.9079 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6899 -0.9865 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8777 0.8797 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3361 0.1270 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0901 -0.3800 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3460 -2.1332 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5881 -3.5606 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5334 -3.3365 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 30 1 0 0 0 0
2 77 1 0 0 0 0
3 31 1 0 0 0 0
3 78 1 0 0 0 0
4 32 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 37 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
10 22 2 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 20 1 0 0 0 0
14 21 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 26 1 0 0 0 0
16 27 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 24 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 25 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
26 30 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 31 1 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 76 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9R,10R,13S,14S,17R)-17-[(2S,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C31H52O4/c1-19(18-23(32)26(34)28(4,5)35-9)20-12-16-31(8)22-10-11-24-27(2,3)25(33)14-15-29(24,6)21(22)13-17-30(20,31)7/h10,19-21,23-24,26,32,34H,11-18H2,1-9H3/t19-,20+,21-,23+,24?,26-,29+,30-,31+/m0/s1
4.3 InChlKey
OCURJKDUYAFAQG-RLXWAGRASA-N
4.4 Canonical SMILES
CC(CC(C(C(C)(C)OC)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
4.5 lsomeric SMILES
C[C@@H](C[C@H]([C@@H](C(C)(C)OC)O)O)[C@H]1CC[C@]2([C@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C
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
