3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
6.2503 -0.4985 -0.6719 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7878 0.2887 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2394 0.9676 1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 1.0608 -0.2670 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 0.7879 -0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9563 2.4761 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5482 2.9369 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6722 3.2581 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9758 2.7095 -1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5905 0.0819 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1369 -1.3212 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5624 0.7630 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9786 0.4498 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 -1.8642 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 -2.0655 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2858 -3.1911 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7150 -3.3924 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 0.9290 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2579 -0.3122 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2861 -3.9552 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3006 0.6337 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5880 -0.6078 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6095 -0.1350 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8782 2.7049 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7081 4.0216 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5158 2.4764 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1868 2.9594 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0566 3.2326 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 4.3220 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9471 2.2480 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 3.7808 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6126 2.3055 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0320 0.6440 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7137 -1.2764 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4756 -1.6336 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9518 -3.6292 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7147 -3.9873 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7464 1.5328 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4912 -0.7265 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9520 -4.9882 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0863 1.0101 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8138 -1.2138 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 10 2 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 12 1 0 0 0 0
5 33 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
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 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 40 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide
4.2 InChl
InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)
4.3 InChlKey
CNKHSLKYRMDDNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl
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
