3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
4.5299 0.2687 -1.9212 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1002 -1.1185 1.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2961 2.0129 -1.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3286 1.7870 0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4624 -1.8431 -0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4277 -0.6719 -0.2987 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2427 0.9003 0.6750 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9284 -1.5511 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7636 -2.4818 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2905 -0.9398 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6553 -1.2917 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1067 0.1900 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5173 0.0490 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3796 -0.0693 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7444 -0.4211 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3228 -1.1946 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5471 0.5058 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5550 0.3021 1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6151 1.2156 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 1.0118 2.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2429 1.0970 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6530 1.4687 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6254 0.7739 -2.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6249 -2.9033 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 -3.3219 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7366 -1.1368 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3808 -1.7556 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7040 -1.8511 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6494 0.3929 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2682 -0.2260 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4624 -0.8218 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 -0.0157 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4503 1.6016 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6539 1.2096 3.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4840 2.0213 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2632 0.2029 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6695 1.8679 -2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5717 0.3080 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4477 0.4949 -3.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9819 1.2382 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 16 2 0 0 0 0
3 21 2 0 0 0 0
4 7 1 0 0 0 0
4 40 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 28 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 31 1 0 0 0 0
7 21 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
22 35 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-hydroxy-4-[[(2-methoxyphenyl)carbamoylamino]methyl]benzamide
4.2 InChl
InChI=1S/C16H17N3O4/c1-23-14-5-3-2-4-13(14)18-16(21)17-10-11-6-8-12(9-7-11)15(20)19-22/h2-9,22H,10H2,1H3,(H,19,20)(H2,17,18,21)
4.3 InChlKey
DZHNFBYCLJKJID-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1NC(=O)NCC2=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
