3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
0.9001 0.1186 0.4069 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1684 -1.0828 0.2578 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9253 -2.2135 0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0949 1.9101 -0.1392 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2905 -4.1128 -0.9306 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 1.2526 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3668 -0.0124 0.3597 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4309 1.5131 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 2.4914 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5216 1.0974 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8537 -0.3274 1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2125 -0.9674 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1520 -0.0774 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 -0.3268 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 1.1610 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2685 -3.2294 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3860 0.6921 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8120 2.1134 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 -0.8128 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 2.3741 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5903 0.6450 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 1.7219 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0945 3.3996 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6299 2.6428 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 2.4219 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7885 0.1934 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0009 1.0428 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9679 1.9513 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9368 -0.4743 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5960 0.4707 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3999 -1.2396 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 -1.9949 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9027 -2.3116 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7581 -1.2826 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 1.4081 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4206 0.5502 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6021 3.0945 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 2 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 32 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
3 33 1 0 0 0 0
4 17 2 0 0 0 0
4 18 1 0 0 0 0
5 16 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 10 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 18 2 0 0 0 0
15 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine
4.2 InChl
InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)
4.3 InChlKey
IVVNZDGDKPTYHK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1
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
