3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-1.6602 -0.2674 0.9947 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0243 0.6666 -0.1872 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 0.4470 -0.5871 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2605 -1.4296 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1095 -0.1749 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1425 1.0275 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4870 -2.6523 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2943 0.1596 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5222 1.2674 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 -3.0251 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 -3.3878 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5504 0.3926 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 2.3609 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 -4.1572 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3934 -4.5201 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8302 0.6150 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0311 2.5833 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9044 -4.9048 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3119 1.3323 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0707 1.7104 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6106 1.1455 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0399 2.4058 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6289 2.0250 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 3.2852 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 3.0949 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0589 -1.3184 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6526 -1.5613 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6264 1.9842 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2116 0.5487 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 -2.4599 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 -3.0975 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3734 -0.4648 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9484 3.0457 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0030 -4.4580 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 -5.1021 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6394 -0.0651 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 3.4358 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5300 -0.3171 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 -5.7867 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0671 1.8834 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8399 0.3158 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 2.5845 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6369 1.8768 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 4.1182 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1456 3.7796 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 5 2 3 0 0 0
3 19 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 8 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 15 2 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 18 1 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 39 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4-diphenyl-3-(phenylhydrazinylidene)butan-2-one
4.2 InChl
InChI=1S/C22H20N2O/c25-22(17-19-12-6-2-7-13-19)21(16-18-10-4-1-5-11-18)24-23-20-14-8-3-9-15-20/h1-15,23H,16-17H2
4.3 InChlKey
YOCVIESOCFYSJA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(=NNC2=CC=CC=C2)C(=O)CC3=CC=CC=C3
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
