3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 20 0 0 0 0 0 0 0999 V2000
0.8723 -0.2263 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5006 -1.3886 0.2933 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 0.2247 -0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 2.0203 -0.4394 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7961 -1.1064 0.2288 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 -0.1365 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1324 1.0561 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2745 -1.2382 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 0.7498 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5242 1.1470 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6663 -1.1473 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 0.0454 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6037 1.9108 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8162 -2.1781 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0126 2.0672 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2639 -2.0047 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 0.1144 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1322 2.7472 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5182 2.2888 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 5 2 0 0 0 0
3 5 1 0 0 0 0
3 9 2 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-phenyltetrazol-5-amine
4.2 InChl
InChI=1S/C7H7N5/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2,8,9,11)
4.3 InChlKey
ULIDRMKBVYYVIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N2C(=NN=N2)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