3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
9.5389 1.0259 -0.6509 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 -0.9006 -1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6147 -1.7254 0.2383 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2906 -1.1807 1.4234 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 0.0780 0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8326 1.2826 2.3699 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 -2.1858 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4916 -1.2620 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5727 -1.7970 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9510 -1.0456 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9925 -0.8996 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 -1.1235 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5466 0.3278 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0725 -0.7567 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9985 0.3268 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3568 0.9170 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9041 -0.5879 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0851 -0.0258 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2531 -0.4984 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7054 1.1525 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5854 1.4079 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2995 0.2850 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4338 0.2097 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2440 0.7989 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4734 2.4472 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1875 1.3242 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7745 2.4054 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3216 -2.7313 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9732 -2.8907 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6889 -2.2118 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6747 -0.4700 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 -0.4422 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 -1.4817 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3257 -1.3839 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 0.3566 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7997 -0.2171 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 -0.4848 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3486 1.6109 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5770 1.4936 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6398 -0.5499 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8549 -0.0647 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1510 3.2916 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2006 1.2919 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4656 3.2150 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4431 1.7093 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8633 1.1334 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 11 2 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
5 35 1 0 0 0 0
6 16 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 2 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 23 2 0 0 0 0
18 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-(2-amino-4-fluorophenyl)-3-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]prop-2-enamide
4.2 InChl
InChI=1S/C21H19FN4O/c22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16/h1-11,13-15H,12,23H2,(H,25,27)/b7-4+,11-8+
4.3 InChlKey
BLVQHYHDYFTPDV-VCABWLAWSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CCN2C=C(C=N2)C=CC(=O)NC3=C(C=C(C=C3)F)N
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/CN2C=C(C=N2)/C=C/C(=O)NC3=C(C=C(C=C3)F)N
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
