3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
1.1275 -1.7302 1.0648 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1277 -0.1164 0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5779 -1.5770 0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9507 0.4126 -0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7507 -0.7526 -0.6253 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5078 -0.8415 -0.5846 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7597 -0.4529 -0.3044 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6329 1.0869 0.5958 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8817 0.6850 0.3932 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 0.3561 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6781 0.3409 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 0.3938 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5029 -0.6947 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 1.4257 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8913 -0.6757 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8273 1.4445 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3866 1.3512 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4007 -0.6793 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4051 0.2472 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7763 1.3108 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4997 -0.3852 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1726 -0.9864 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8368 0.1543 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8478 -0.5308 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1412 0.4727 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0920 -0.6844 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3750 1.0316 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3258 -0.1255 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9672 0.7327 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9067 -1.2133 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1159 2.2523 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 -1.5234 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3326 2.2836 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8742 2.1749 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9119 -1.4968 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3237 2.1014 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3697 1.2220 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0994 -1.1207 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0634 -1.9710 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6888 0.7148 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6011 -1.3498 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8742 1.7000 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7868 -0.3578 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9276 1.1681 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5943 -2.2306 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6319 -1.2385 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3348 -0.7233 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 24 2 0 0 0 0
4 12 1 0 0 0 0
4 24 1 0 0 0 0
4 37 1 0 0 0 0
5 18 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 23 2 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
8 9 2 0 0 0 0
8 23 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
11 18 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
25 27 1 0 0 0 0
25 40 1 0 0 0 0
26 28 2 0 0 0 0
26 41 1 0 0 0 0
27 29 2 0 0 0 0
27 42 1 0 0 0 0
28 29 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[3-fluoro-4-[6-(2-methyltetrazol-5-yl)pyridin-3-yl]phenyl]carbamate
4.2 InChl
InChI=1S/C21H17FN6O2/c1-28-26-20(25-27-28)19-10-7-15(12-23-19)17-9-8-16(11-18(17)22)24-21(29)30-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,29)
4.3 InChlKey
GIBJIBYBOVNDET-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)NC(=O)OCC4=CC=CC=C4)F
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
