3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-4.2204 1.0555 -0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 -1.7419 -0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 3.5248 1.7165 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9180 -2.3498 2.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 1.3683 -0.1858 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7988 0.0172 -0.9223 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2839 0.0030 -1.3461 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6710 1.3561 0.5367 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9516 0.4508 0.0075 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8500 1.2558 -0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9454 1.4646 0.6604 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3143 -0.1735 -1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 -0.0507 -1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0219 1.2931 0.5429 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0582 2.5195 1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7660 -1.3784 -1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1670 -0.7115 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5923 2.3964 1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5680 0.9995 -2.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 -2.4495 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9449 2.4511 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7532 -1.9763 0.3946 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4652 2.8723 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3912 1.4978 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7899 2.9434 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2436 0.5206 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0418 -0.9676 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 -1.9695 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0951 -1.6691 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4074 -1.6834 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9089 -3.1909 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8999 -3.9237 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0243 -3.7542 1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 2.1971 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6518 -0.7903 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 0.4601 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7279 1.1854 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2270 0.5570 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2315 -1.1641 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8374 -0.9148 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 -0.1204 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0170 0.3537 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5789 2.4549 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7774 3.4820 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1007 -1.7458 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7526 -1.2676 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8326 -0.3619 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 -0.9868 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 3.3930 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8747 2.0968 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3093 2.0327 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6277 0.9917 -2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0058 0.7245 -3.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8968 -2.7379 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3407 -3.3422 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9677 3.4223 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 2.4910 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 2.3630 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7477 -2.7785 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7060 3.3288 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1220 1.8147 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0396 3.5899 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6755 3.0391 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0794 3.3572 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2125 0.8158 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0954 -1.3486 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0501 -1.2275 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0901 -1.4720 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0899 -1.2086 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5707 -2.3470 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1947 -1.8627 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4540 -0.6368 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 -3.3743 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8456 -5.0076 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0324 -3.6381 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8050 -3.7072 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0088 -3.6076 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0283 -3.2639 2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8842 -4.8276 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 61 1 0 0 0 0
2 22 1 0 0 0 0
2 28 1 0 0 0 0
3 23 2 0 0 0 0
4 28 2 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 34 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 23 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 22 1 0 0 0 0
17 47 1 0 0 0 0
17 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 22 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
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
27 29 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,3aS,5aS,5bR,8S,9aR,10R,10aS,10bS)-10-formyl-9a-hydroxy-3a,5b-dimethyl-3-[(Z)-6-methylhept-2-en-2-yl]-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
4.2 InChl
InChI=1S/C29H46O4/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-14-27(22,23)5)28(6)15-12-21(33-20(4)31)16-29(28,32)25(26)17-30/h9,17-18,21-26,32H,7-8,10-16H2,1-6H3/b19-9-/t21-,22+,23-,24-,25+,26-,27+,28+,29+/m0/s1
4.3 InChlKey
RQCLRMSTYGDMJY-YCHFQDFJSA-N
4.4 Canonical SMILES
CC(C)CC/C=C(/C)\[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@]4([C@@]3(CC[C@@H](C4)OC(=O)C)C)O)C=O)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
