3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
1.8305 -1.9502 -0.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2070 -0.5939 0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2133 -1.4718 1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4544 0.2067 0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 1.2906 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6846 0.7455 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2183 0.4073 0.0372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0655 0.2556 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6200 -0.5306 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7279 0.3545 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2089 -0.8879 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8780 0.2648 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6004 1.3903 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6734 -0.8293 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 1.4394 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0674 -0.7801 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 1.3287 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7487 -1.2723 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8488 -0.6501 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4586 1.3723 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0662 0.6004 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9870 -0.6899 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1179 1.4733 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 2.1868 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 1.3710 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6373 -0.7089 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9705 0.2993 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0656 2.2554 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2590 -1.7482 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4934 2.3311 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 -1.6350 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9734 2.3235 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6847 -2.2664 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6869 2.3584 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3880 1.3290 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9979 1.2724 -3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0406 1.0355 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9006 -1.2373 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5899 -1.2787 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 19 1 0 0 0 0
2 39 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 17 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 18 2 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
12 20 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 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]butanoic acid
4.2 InChl
InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)
4.3 InChlKey
AYDXAULLCROVIT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(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
