3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-7.6073 -0.5679 -1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9103 -2.5448 -0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9701 1.3986 0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7270 0.3788 0.3027 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2293 1.5653 -0.0512 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0999 -0.1557 0.5070 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0950 1.1103 0.3801 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6712 -0.1561 0.7263 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6343 1.0482 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 -0.2880 1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5531 2.2376 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2558 -0.3886 1.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0398 2.1060 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3064 -0.0702 -0.7144 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3477 0.2420 0.3639 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8154 -0.7164 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 2.6470 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1026 -1.4924 1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8319 -0.4115 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8900 1.2362 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4621 1.6399 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0755 1.0153 1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6067 -1.7060 1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6064 1.1332 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 -1.6537 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3064 -0.7578 1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1367 -0.7475 -2.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8079 0.7016 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9525 0.3997 0.4683 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2239 -0.4340 -0.7488 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9126 -1.7544 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7873 -2.7597 -1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3346 -2.2551 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8995 -1.0397 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1265 1.6976 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 -1.3103 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 0.2500 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3794 1.7256 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2796 3.2881 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5524 0.3177 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 -1.3795 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4447 3.0788 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6153 1.7632 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8038 -0.8762 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3975 -0.3319 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 -1.0925 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3838 -1.5912 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 -0.3492 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5619 3.1518 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7726 2.2501 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 3.4368 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 -2.3278 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7411 -1.5486 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0378 1.1295 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 2.0721 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1251 2.5088 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 1.9913 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6107 0.9192 2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1471 1.0521 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8261 -2.6936 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 -0.9692 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6267 1.8026 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5403 1.8011 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0716 -0.2709 2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 -1.5716 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2632 -1.2697 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9761 0.1151 -2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1793 -1.0600 -2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5075 -1.5703 -2.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6714 1.6093 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7341 0.9692 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8455 0.3764 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 -0.1857 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5590 -0.2326 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8137 1.8885 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7390 -3.2754 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4866 -2.3039 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0335 -3.5097 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4735 -2.6395 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8302 -1.4921 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0511 -3.0775 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
2 25 2 0 0 0 0
3 29 1 0 0 0 0
3 75 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
9 21 2 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 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 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 19 1 0 0 0 0
14 20 1 0 0 0 0
14 44 1 0 0 0 0
15 24 1 0 0 0 0
15 26 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 23 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 29 1 0 0 0 0
24 62 1 0 0 0 0
24 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 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 30 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 33 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 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
4. 国际命名与标识
4.1 IUPAC Name
(5R,9R,10R,13S,14S,17S)-17-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-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/C30H48O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1
4.3 InChlKey
GKQMMZUXYRXFOH-QBLSGNHRSA-N
4.4 Canonical SMILES
CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
4.5 lsomeric SMILES
C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(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
