3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-3.3010 -2.2020 -0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7834 -2.0178 0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9292 0.6175 -0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8976 -0.9318 0.4304 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4618 0.8614 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4852 -0.6988 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9577 2.1649 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 -0.6383 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 -0.2193 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7199 0.0033 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3347 2.3875 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 1.3067 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 3.3411 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -0.5665 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6411 -0.6534 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6391 -1.1230 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1177 -0.5100 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0339 -0.5966 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7723 -0.5248 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1861 -1.2327 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1312 -1.2953 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5510 1.4173 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9840 -1.2443 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7378 3.3967 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2796 1.5232 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5883 4.2878 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 3.3598 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 3.3108 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2268 -0.5520 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 -0.7069 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6927 -0.4536 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 -0.6077 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8568 -0.4804 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2621 -0.0818 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6931 -2.3563 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 4 1 0 0 0 0
2 35 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 34 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(benzylamino)-N-hydroxy-4-methylbenzamide
4.2 InChl
InChI=1S/C15H16N2O2/c1-11-7-8-13(15(18)17-19)9-14(11)16-10-12-5-3-2-4-6-12/h2-9,16,19H,10H2,1H3,(H,17,18)
4.3 InChlKey
PZBARTUEWCQNSN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NO)NCC2=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
