3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
1.7788 2.2387 0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 -2.2954 -0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3169 0.8883 -0.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 1.9632 -0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 -0.0548 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3148 -0.3500 -0.1517 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8257 -0.2728 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9867 -0.7264 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 -0.1289 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5300 0.7253 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 -0.6103 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0671 -1.1038 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1914 0.6302 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 1.0951 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2456 -1.1234 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6744 -1.0319 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7986 0.7021 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9603 0.9544 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5513 -2.0955 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6602 1.4925 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 -1.2565 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8979 0.8615 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 -0.5016 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6124 -1.1055 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7688 0.0293 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0777 -0.7453 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 -1.8088 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 1.2822 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1173 -1.6740 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3387 1.3967 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7568 -2.8723 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4834 -2.1165 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0989 -2.3485 2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6008 2.5415 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8768 -2.3055 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8133 1.4276 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9498 -0.9702 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7097 1.7314 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 18 1 0 0 0 0
3 38 1 0 0 0 0
4 18 2 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 19 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 20 2 0 0 0 0
11 15 1 0 0 0 0
11 21 2 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 17 2 0 0 0 0
13 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid
4.2 InChl
InChI=1S/C18H15NO4/c1-2-13(18(22)23)11-7-9-12(10-8-11)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-10,13H,2H2,1H3,(H,22,23)
4.3 InChlKey
ZQKLRJAOOUMVSA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C2=O)C(=O)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
