3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
2.3477 2.8173 -1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3978 0.5043 2.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0581 2.9211 -1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1952 1.2162 0.7481 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8478 0.2324 0.3541 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9049 -0.9756 0.1263 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6255 1.2969 0.6532 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3196 0.0326 1.1841 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3388 1.9443 -0.5210 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9480 -1.9427 0.8289 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5830 -0.1926 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 1.1793 0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8158 0.9674 -1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8336 -2.6736 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7616 -1.8167 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7956 -0.5109 -1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 1.2038 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6163 -1.6766 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0915 2.3952 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3125 -2.9559 1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4321 0.0368 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1715 1.2518 1.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8375 0.0674 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 1.3218 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1612 -0.1599 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4627 -1.4923 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2225 0.7656 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7722 -1.8832 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5320 0.3746 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8069 -0.9498 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0666 -3.2988 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6218 2.0475 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6363 -0.5004 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1779 2.5561 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6411 -1.3418 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1049 0.3000 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4188 1.5236 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9669 0.5897 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2301 -3.3198 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5432 -3.3340 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 -2.6866 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 -2.1876 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1647 -1.2650 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2298 0.0922 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3168 2.1080 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3256 0.3430 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0232 -2.1965 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4718 -1.2953 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0908 -3.5111 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6917 -2.4607 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6969 -3.6898 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0056 0.9739 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 -0.8888 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7634 -0.0063 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9996 2.1340 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0657 0.3672 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9242 0.8958 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9883 -0.8616 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2910 1.2562 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7632 2.2893 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6648 -2.2317 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0451 1.8087 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3373 1.1019 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8311 -1.2409 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0961 -3.5703 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9250 -3.4470 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4093 -3.9884 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 52 1 0 0 0 0
3 19 2 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 61 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 30 2 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,4S,4aR,5S,9aR)-4-hydroxy-4a,5-dimethyl-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C26H36N2O3/c1-17-6-4-9-20(14-17)28-12-10-27(11-13-28)16-21-23-22(31-25(21)30)15-19-8-5-7-18(2)26(19,3)24(23)29/h4,6,8-9,14,18,21-24,29H,5,7,10-13,15-16H2,1-3H3/t18-,21+,22+,23+,24-,26+/m0/s1
4.3 InChlKey
VPMFYHWUKMLBMB-LFBVJSBHSA-N
4.4 Canonical SMILES
C[C@H]1CCC=C2[C@@]1([C@H]([C@H]3[C@@H](C2)OC(=O)[C@@H]3CN4CCN(CC4)C5=CC=CC(=C5)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
