3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-0.2309 -2.0719 -0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6014 -1.0716 0.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0650 1.1061 -0.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 0.1478 0.0949 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6635 1.1524 -0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1013 0.5194 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6120 0.1394 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6503 0.2899 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8931 -0.3552 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3820 1.9947 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2587 -1.1506 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 1.1076 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9549 -0.5384 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 -1.4951 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3530 0.7630 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 -0.8977 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7752 0.1046 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4145 -1.0960 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4872 1.2651 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5422 0.0222 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8087 -1.1376 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8814 1.2235 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9959 -0.0217 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7012 0.5946 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6037 -0.7620 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0850 0.8701 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8515 -1.4200 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9526 -0.0736 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5037 -0.2438 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4567 2.2099 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8915 2.6895 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0649 2.2323 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 -1.9105 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9579 2.1286 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6183 -2.5133 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6526 1.5310 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0144 1.0623 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 -2.0336 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9822 2.2049 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 -2.0820 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4181 2.1418 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2475 2.0062 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2397 1.4237 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 23 2 0 0 0 0
3 5 1 0 0 0 0
3 43 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 37 1 0 0 0 0
5 23 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-tert-butyl-N-[4-(hydroxycarbamoyl)phenyl]benzamide
4.2 InChl
InChI=1S/C18H20N2O3/c1-18(2,3)14-8-4-12(5-9-14)16(21)19-15-10-6-13(7-11-15)17(22)20-23/h4-11,23H,1-3H3,(H,19,21)(H,20,22)
4.3 InChlKey
FMOQHLZNJFXULZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)NO
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
