3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 0 0 0 0 0 0999 V2000
-3.9272 0.7258 -0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1172 1.2918 -1.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7687 1.4484 0.2638 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4411 1.1492 0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 2.8885 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 3.1467 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7273 3.6192 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6051 3.3582 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7352 0.4991 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3024 -0.9104 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4287 1.0931 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 -1.6580 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8968 -1.4553 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8405 0.7759 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8996 -2.9904 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4864 -2.7878 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 -3.5553 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 1.2312 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 0.0373 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 0.1896 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9012 -3.8116 2.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0455 -3.3917 -2.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 0.9349 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4343 -0.2591 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8820 -0.1278 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3465 -1.4413 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2092 4.2225 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 2.7133 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7090 2.7309 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 3.5676 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2606 3.3082 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9332 4.6917 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 2.9181 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7380 4.4463 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9324 3.1047 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 1.0122 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 -1.2132 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9014 -0.8547 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1712 -4.5952 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6269 1.8168 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3347 -0.3589 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8627 -4.3225 2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1043 -4.5627 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 -3.1890 3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2948 -4.1721 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9016 -3.8322 -3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5871 -2.6396 -3.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9607 1.2898 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6521 -0.8485 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5373 0.6859 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0065 -0.1782 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7390 -2.2827 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3889 -1.6392 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2769 -1.4073 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 11 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
13 16 2 0 0 0 0
13 38 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
19 24 2 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide
4.2 InChl
InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
4.3 InChlKey
QYPNKSZPJQQLRK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C
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
