3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
-1.3729 0.4972 -2.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1560 -0.0277 0.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3101 2.6152 1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8573 -1.3102 -0.6992 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7310 0.0488 -0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1326 2.0377 0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1858 -2.0869 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1320 -3.2399 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3225 -1.7356 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5062 -4.0532 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 -1.1075 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6390 -0.1812 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4964 -5.1570 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4777 -1.8630 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8617 0.2310 -1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6495 -1.2799 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0336 0.8141 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 0.0586 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3437 1.2904 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4348 1.3362 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 2.4663 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1498 0.6667 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0385 2.5580 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 3.6881 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5512 3.7338 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2584 -2.4911 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 -1.4537 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 -3.9040 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 -2.8576 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1884 -1.4428 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 -2.8304 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9486 -3.3941 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6047 -4.4948 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4226 -4.7418 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7487 -5.7274 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0752 -5.8503 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2727 -2.9064 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1872 0.8313 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 -0.7419 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3309 -1.8843 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2274 1.8513 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8245 0.4274 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9982 2.4956 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8878 2.5939 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0776 4.6050 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0203 4.6853 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3271 2.6493 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9373 3.2786 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 22 2 0 0 0 0
3 6 1 0 0 0 0
3 48 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
5 39 1 0 0 0 0
6 22 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[butyl(phenylcarbamoyl)amino]methyl]-N-hydroxybenzamide
4.2 InChl
InChI=1S/C19H23N3O3/c1-2-3-13-22(19(24)20-17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
4.3 InChlKey
JZWXMCPARMXZQV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCN(CC1=CC=C(C=C1)C(=O)NO)C(=O)NC2=CC=CC=C2
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
