3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
0.5545 -2.0944 -1.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9354 2.4694 -0.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3680 0.2484 -0.9719 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3606 -2.0985 0.8066 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9118 0.4539 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2199 -0.7397 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3329 0.6269 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9505 -0.9901 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1374 1.2697 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0531 0.3977 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1975 -1.6241 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4295 1.1808 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6690 -0.8177 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4720 1.5626 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3183 -1.0853 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4331 0.3036 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7260 -0.8693 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5288 1.5110 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 0.2951 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0458 -0.3118 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 1.4268 -2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 -2.6917 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5179 2.2482 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3342 -1.7245 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9922 2.5153 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1139 -1.7445 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3156 0.6954 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8635 2.4176 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9783 0.2681 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0496 -2.9433 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 -2.1361 1.4655 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 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 17 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
10 13 2 0 0 0 0
10 14 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 1 0 0 0 0
13 24 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3-aminophenyl)methyl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C15H12N2O2/c16-11-5-3-4-10(8-11)9-17-14(18)12-6-1-2-7-13(12)15(17)19/h1-8H,9,16H2
4.3 InChlKey
FOBVDBSEYFIUCA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC(=CC=C3)N
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
