3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
-2.0655 0.8110 -0.5538 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0326 1.2765 1.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0441 1.4986 0.4564 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7392 -0.6980 0.8234 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7924 -0.6496 0.8349 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3050 -2.0168 0.2631 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4573 -1.0969 -0.4967 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0736 0.6149 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0362 0.8323 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 -2.5126 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6558 -2.0966 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8243 -2.0082 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8746 -1.5932 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 2.9076 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6037 -2.1887 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9115 -0.6763 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4187 -1.8194 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 -2.9575 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3615 3.4466 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 3.7568 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9944 -2.1806 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2085 -1.1303 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8095 -1.8113 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4132 -3.4114 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3126 4.8240 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5973 -1.9919 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4594 -2.4978 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 2.5668 -2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 5.1342 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1838 5.6677 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1082 -0.5744 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1749 -1.2047 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0850 -2.7904 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5565 -0.2331 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0388 -3.2742 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1005 -2.4969 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1452 -2.3352 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7374 0.3903 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8351 -1.6575 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 -3.6980 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9340 3.3530 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6079 -2.3205 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0239 -0.4192 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2794 -1.6598 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6083 -4.4760 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6581 5.2566 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6802 -1.9842 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4693 -2.8512 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 1.7788 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0931 3.1292 -2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 2.1148 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0178 5.7912 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2218 6.7402 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 9 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 32 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
10 11 2 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 22 1 0 0 0 0
16 38 1 0 0 0 0
17 23 2 0 0 0 0
17 39 1 0 0 0 0
18 24 2 0 0 0 0
18 40 1 0 0 0 0
19 25 2 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
20 41 1 0 0 0 0
21 26 2 0 0 0 0
21 42 1 0 0 0 0
22 27 2 0 0 0 0
22 43 1 0 0 0 0
23 26 1 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 30 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,4S,7S,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
4.2 InChl
InChI=1S/C27H23NO2/c1-18-10-8-9-15-23(18)28-26(29)24-21(19-11-4-2-5-12-19)16-17-22(25(24)27(28)30)20-13-6-3-7-14-20/h2-17,21-22,24-25H,1H3/t21-,22-,24-,25+/m1/s1
4.3 InChlKey
BJPXAYFILLTVLH-MFYODDQASA-N
4.4 Canonical SMILES
CC1=CC=CC=C1N2C(=O)[C@@H]3[C@H](C=C[C@@H]([C@@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5
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
