3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-2.1114 -0.4961 -2.5485 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 1.0691 0.6179 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2890 3.1345 0.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 0.5762 -0.8054 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0703 -1.2549 -1.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1715 -0.3095 -1.3747 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1072 -2.5667 -1.0485 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4955 -1.0136 -1.0096 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1441 -0.3555 -1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4131 0.5360 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2053 -3.1279 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3523 -2.4398 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1348 -2.5191 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 -0.1663 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9156 1.4373 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 -2.6481 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1393 0.8853 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 -2.3465 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5687 -0.4415 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5791 2.6950 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2421 1.0071 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4320 -2.6044 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9933 1.6617 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 -2.3029 2.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4225 0.3348 1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0114 -2.4317 2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1349 1.3864 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5691 3.5227 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2322 1.8347 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 3.0926 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1335 3.8510 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 -1.5102 -2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4045 0.4063 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4914 -3.3128 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 -1.1370 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2161 -4.1636 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2496 -2.9596 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 -2.7963 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0364 1.1109 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 -2.2191 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0140 -1.2396 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5450 0.0347 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 -2.7062 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5472 2.4811 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 -2.1624 3.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 0.1240 3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 -2.3961 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7986 1.9918 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 4.5036 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2649 1.4991 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 3.7367 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 4.0601 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 4.8015 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 3.2594 -1.8459 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 32 1 0 0 0 0
6 8 1 0 0 0 0
6 10 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
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 35 1 0 0 0 0
11 12 2 0 0 0 0
11 36 1 0 0 0 0
12 37 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 38 1 0 0 0 0
17 23 1 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 41 1 0 0 0 0
20 28 2 0 0 0 0
21 29 1 0 0 0 0
21 42 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 27 2 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 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 30 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4R,7S,7aS)-2-(2-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
4.2 InChl
InChI=1S/C27H23NO3/c1-31-23-15-9-8-14-22(23)28-26(29)24-20(18-10-4-2-5-11-18)16-17-21(25(24)27(28)30)19-12-6-3-7-13-19/h2-17,20-21,24-25H,1H3/t20-,21+,24+,25-
4.3 InChlKey
CIZSTSGGCAXLQN-NYSUNNPDSA-N
4.4 Canonical SMILES
COC1=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
