3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
1.0299 -1.5380 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 -1.6703 -0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1180 -0.8407 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1444 2.4569 0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6533 1.3669 -1.1767 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1607 0.3526 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5931 1.3236 1.1590 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2737 -0.8924 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 0.3967 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3446 0.5052 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4571 -1.6391 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 1.1477 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6952 -0.9968 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7377 0.3206 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2829 -1.0048 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1245 -0.0037 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1235 -0.0177 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8971 -0.6665 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8961 -0.6804 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0490 1.0665 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0163 1.0137 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4488 1.1210 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4227 -2.7260 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5747 2.2320 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5911 -1.6117 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5576 0.2355 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5736 0.2201 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4269 -0.9162 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -0.9407 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 -2.5500 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0545 2.9058 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3449 3.0778 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5446 1.8516 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2817 1.1688 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9581 0.9983 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4762 1.8048 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
1 30 1 0 0 0 0
2 3 2 0 0 0 0
2 15 1 0 0 0 0
4 20 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 21 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 20 2 0 0 0 0
6 35 1 0 0 0 0
7 21 2 0 0 0 0
7 36 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide
4.2 InChl
InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)
4.3 InChlKey
XNYZHCFCZNMTFY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)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
