3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
1.7870 -1.0171 -0.9846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 1.8500 1.8461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9315 1.0074 -1.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9861 0.6598 0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 -0.7432 -0.5084 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1112 -0.2800 0.8376 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0596 -2.1525 -0.8798 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6450 -0.1687 0.8387 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9032 -0.4273 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2328 0.9106 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5476 -2.2702 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2472 -1.3896 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2603 -3.3023 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 1.1338 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 1.4241 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9068 -3.7324 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2975 2.2527 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7008 -3.9182 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6271 1.1993 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 1.5809 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3953 2.0213 1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6388 -4.7863 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8126 3.4463 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0314 -4.9720 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 2.3928 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2011 -5.4061 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2348 3.5162 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2771 2.3293 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5508 2.7697 2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 2.9237 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8739 1.8828 -2.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9887 1.2651 -3.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 -0.0570 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8390 -1.0223 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9673 -2.2465 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9698 -0.2245 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0755 -3.1157 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3112 -1.5637 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 -3.2864 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0080 2.2072 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 -3.5983 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 0.3537 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7025 1.8975 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5453 -5.1296 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8923 4.3187 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 -5.4523 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4672 2.4489 -2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 -6.2272 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 4.4452 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0239 2.4507 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 3.2261 3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3930 3.5032 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4667 2.8614 -2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8860 2.0218 -3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 1.9036 -4.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3683 0.2810 -4.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9749 1.1123 -3.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 20 1 0 0 0 0
3 31 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
11 12 2 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
16 39 1 0 0 0 0
17 23 1 0 0 0 0
17 40 1 0 0 0 0
18 24 2 0 0 0 0
18 41 1 0 0 0 0
19 25 2 0 0 0 0
19 42 1 0 0 0 0
20 28 2 0 0 0 0
21 29 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,4S,7S,7aS)-2-(2-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
4.2 InChl
InChI=1S/C28H25NO3/c1-2-32-24-16-10-9-15-23(24)29-27(30)25-21(19-11-5-3-6-12-19)17-18-22(26(25)28(29)31)20-13-7-4-8-14-20/h3-18,21-22,25-26H,2H2,1H3/t21-,22-,25+,26+/m1/s1
4.3 InChlKey
WSQCTQFTERXMRY-PWGHIRGTSA-N
4.4 Canonical SMILES
CCOC1=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
