3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
2.5963 -1.6722 -0.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6805 0.3475 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8182 0.2783 0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 -0.5607 -0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3695 2.5891 0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 3.7162 0.1217 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4499 1.5993 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1037 -0.2312 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 1.6174 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2931 0.2600 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1418 0.5062 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3622 -1.4827 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 -0.2955 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 -0.0080 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6588 -1.9971 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6969 -1.2596 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 -2.3411 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 2.7699 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 -3.8359 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9949 1.4244 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5776 -2.0779 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0798 3.5618 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 2.4700 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2425 0.5529 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8606 -2.9712 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7054 -1.6627 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4202 -2.0205 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4310 -2.0861 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5774 -4.3793 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0546 -4.1675 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0439 -4.1031 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 10 2 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 18 3 0 0 0 0
7 9 2 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 15 2 0 0 0 0
12 21 1 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 5-amino-4-cyano-1-phenylpyrazole-3-carboxylate
4.2 InChl
InChI=1S/C13H12N4O2/c1-2-19-13(18)11-10(8-14)12(15)17(16-11)9-6-4-3-5-7-9/h3-7H,2,15H2,1H3
4.3 InChlKey
IEBFWSOLRJKQQN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=NN(C(=C1C#N)N)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
