3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
3.0106 -0.0067 -1.2313 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 -0.0008 -1.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3631 0.0051 0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1302 3.5579 1.3969 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1164 -3.5502 1.4155 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 0.0021 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 0.0041 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7817 1.2885 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 -1.2894 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8433 -0.0010 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6362 1.2200 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6314 -1.2293 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2318 0.0002 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 0.0098 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0748 0.0058 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0580 -0.0039 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5088 0.0108 1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2603 2.4120 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2498 -2.4276 -1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8209 -0.0110 -3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4222 2.5412 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4121 -2.5374 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 0.0041 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 -0.0053 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5958 0.0133 2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6556 -0.0098 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0890 0.0149 2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 2.3655 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 3.3720 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0030 2.4138 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 -2.4332 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9234 -3.3841 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3409 -2.3861 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1954 -0.0025 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2530 -0.9004 -3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 -0.0117 -3.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2494 0.8732 -3.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
1 26 1 0 0 0 0
2 3 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 15 2 0 0 0 0
4 21 3 0 0 0 0
5 22 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 11 2 0 0 0 0
8 21 1 0 0 0 0
9 12 2 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dimethyl-4-(3-methyl-2H-indazol-5-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
4.2 InChl
InChI=1S/C17H15N5/c1-9-14(7-18)17(15(8-19)10(2)20-9)12-4-5-16-13(6-12)11(3)21-22-16/h4-6,17,20H,1-3H3,(H,21,22)
4.3 InChlKey
QKVFMAAIXZONRN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=C(C=CC2=NN1)C3C(=C(NC(=C3C#N)C)C)C#N
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
