3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
1.8608 2.2022 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4829 -0.2160 0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5626 -0.9968 1.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2366 -0.0613 -0.0979 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 -1.3273 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3855 -0.9113 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4701 0.4633 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1465 0.0565 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 1.0187 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9281 0.2932 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 0.4196 -0.3818 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7527 1.3091 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9393 -1.0770 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5305 -1.6856 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 1.4271 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 -0.9589 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6758 1.1196 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7642 -1.0472 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8359 0.3443 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0117 -0.0343 -1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1301 -0.3377 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -1.7631 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6678 -2.0029 0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6832 1.4749 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 2.2425 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5097 -2.0690 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4798 -2.7589 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5943 2.4095 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 -1.8539 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7281 2.1921 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6797 -1.6323 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8056 0.8188 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4984 0.4533 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 -1.1183 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0747 0.2213 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9233 -0.7113 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 21 1 0 0 0 0
2 36 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 14 2 0 0 0 0
7 9 1 0 0 0 0
7 17 2 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 16 2 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
4.2 InChl
InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)
4.3 InChlKey
RJMIEHBSYVWVIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)N2CC3=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
