3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-2.6862 -5.2524 0.6522 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2021 1.4459 -0.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9470 -0.4106 -1.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1436 -1.7680 1.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5350 1.4842 1.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6812 0.1887 -1.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -1.0978 -0.2003 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0368 -0.9302 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7568 -2.0313 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 2.1369 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2607 1.5802 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9949 1.2401 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 0.3194 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 -2.0733 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7265 -3.0078 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8863 3.3373 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4350 2.1946 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6794 -3.1055 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0630 3.9784 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3251 3.4125 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4917 -4.0400 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2888 -4.0888 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 -1.0023 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4944 0.1751 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 1.3553 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3501 0.0402 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1576 2.4484 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 1.1334 -1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0300 2.3375 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 -0.5922 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7126 -1.3054 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6640 -2.9719 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9163 3.7719 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4052 1.7598 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5797 -3.2191 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 -0.3550 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 4.9266 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2239 3.9325 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0936 -4.8877 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4295 -0.8946 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0927 3.3927 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8052 1.0470 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6341 3.1886 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 2.3882 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 23 2 0 0 0 0
5 25 1 0 0 0 0
5 44 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
14 18 1 0 0 0 0
15 21 2 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 40 1 0 0 0 0
27 29 1 0 0 0 0
27 41 1 0 0 0 0
28 29 2 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2-hydroxybenzamide
4.2 InChl
InChI=1S/C22H15ClN2O4/c23-14-9-10-18(24-20(27)17-7-3-4-8-19(17)26)13(11-14)12-25-21(28)15-5-1-2-6-16(15)22(25)29/h1-11,26H,12H2,(H,24,27)
4.3 InChlKey
UFOUABRZSDGGAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=C(C=CC(=C3)Cl)NC(=O)C4=CC=CC=C4O
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
