3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
4.7128 1.7470 1.2756 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.8215 -1.7335 1.1692 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4766 1.7836 -0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4100 -1.6285 -0.6127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2094 1.3775 -0.9926 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1736 -1.4154 -0.9921 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2374 0.6607 -1.6797 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2321 -0.6797 -1.7028 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0096 0.0555 -2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9004 0.9368 -1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8849 -0.8560 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 -0.4400 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2266 0.4186 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6769 0.9088 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6989 -0.9223 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 2.6590 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4632 -2.6918 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9551 -1.5645 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9113 1.5626 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0407 -0.5876 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 0.5345 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5201 -2.8368 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4679 2.8226 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6058 -1.8597 1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6554 1.7945 1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3456 -2.9843 1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3400 2.9385 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6145 0.7194 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5648 -0.5818 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 -0.0419 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 -0.0289 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 2.9856 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7880 3.4033 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4104 2.5720 -2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4534 -2.5733 -2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 -3.0719 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6976 -3.4137 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8706 -1.4632 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7899 1.4857 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4563 0.2799 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5570 -0.3486 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 -3.7125 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0003 3.7133 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6914 -1.9746 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7764 1.8848 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0064 -3.9748 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9940 3.9194 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 26 2 0 0 0 0
22 42 1 0 0 0 0
23 27 2 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N',3-N'-bis(benzenecarbonothioyl)-1-N',3-N'-dimethylpropanedihydrazide
4.2 InChl
InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)
4.3 InChlKey
BKJIXTWSNXCKJH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C(=S)C1=CC=CC=C1)NC(=O)CC(=O)NN(C)C(=S)C2=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
