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
-5.4255 -0.7911 -1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7971 0.2743 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8341 0.3914 0.5797 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4411 -1.8904 0.3546 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8286 2.0982 -0.9018 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7909 1.2699 -1.2837 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2007 1.5211 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 2.1561 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 0.3581 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 2.1194 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 0.3412 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 1.5379 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8033 -0.2403 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 -0.2442 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2777 1.5456 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0800 0.1089 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1241 -1.1794 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6329 -0.8293 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3239 -0.4735 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3682 -1.7618 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4681 -1.4088 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2441 -2.1526 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5795 -2.7506 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3533 2.1197 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1081 3.2261 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8179 3.0373 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1211 -0.1338 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 2.0171 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0671 -1.1599 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9850 0.8360 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2770 -1.4662 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1804 -0.1988 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4805 -2.4901 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4366 -1.8622 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3043 -1.5974 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3373 -1.9108 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1977 -3.2222 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3148 -3.7837 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4597 -2.4608 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8174 -2.6707 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 18 1 0 0 0 0
3 15 2 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 6 2 0 0 0 0
5 15 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 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-2-carboxamide
4.2 InChl
InChI=1S/C17H17N5O/c1-21(2)17(23)22-19-16(18-20-22)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
4.3 InChlKey
VBVLSXPOMAONNK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)N1N=C(N=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
