3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-4.1005 -1.6171 0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5621 0.4439 0.1926 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6979 -0.4269 -0.3627 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6966 1.5966 0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9134 1.7418 0.3102 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 2.4306 0.3004 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4132 -0.8698 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0961 -0.6626 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8267 -0.2869 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 0.3813 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 -0.6336 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -0.5106 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1756 -0.4434 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 -0.3205 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2598 -0.0904 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4598 -0.6236 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 1.1996 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1128 -1.1908 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1696 1.3893 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4943 -1.0010 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1231 0.7610 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6155 -1.5561 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0226 0.2891 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7166 -1.4363 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6373 -1.5160 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2942 -0.7525 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1527 -0.5337 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7297 -0.4193 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5884 -0.1998 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1373 2.0683 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 -2.2032 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5811 2.3936 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1587 -1.8576 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9493 0.5096 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3017 1.1512 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4670 1.5149 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2794 -2.3904 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6824 -1.8954 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6011 -1.2313 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0983 0.4368 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 10 2 0 0 0 0
5 6 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 23 2 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-5-[(4-phenylphenyl)methyl]tetrazole-1-carboxamide
4.2 InChl
InChI=1S/C17H17N5O/c1-21(2)17(23)22-16(18-19-20-22)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
4.3 InChlKey
GZNIYOXWFCDBBJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)N1C(=NN=N1)CC2=CC=C(C=C2)C3=CC=CC=C3
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
