3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
-0.4816 2.3171 -0.7725 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4779 -2.3161 -0.7737 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0882 -0.0001 -0.9497 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 -0.0001 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 0.6933 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 -0.6938 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7822 1.1468 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7823 -1.1471 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3227 0.0000 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 1.4234 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0965 -1.4239 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8253 1.2081 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8251 -1.2079 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1802 0.7047 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1799 -0.7052 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8447 1.2082 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8443 -1.2078 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3541 0.0003 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 0.8821 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 -0.8822 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0974 2.5070 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 -2.5075 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 2.1554 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 -2.1553 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0362 1.2381 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0359 -1.2387 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2419 2.1488 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2412 -2.1482 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1478 0.0003 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 17 2 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzylisoindole-1,3-dione
4.2 InChl
InChI=1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2
4.3 InChlKey
WITXFYCLPDFRNM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C2=O
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
