3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
5.6188 2.0872 -0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9221 0.5897 -1.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1333 -0.0233 0.4178 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8395 -2.2010 1.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6944 -2.1061 -1.2072 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1882 -3.2357 0.5011 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 -3.2213 -0.8344 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2457 -1.2979 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5874 0.0957 0.5173 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5073 1.2897 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7651 -1.2768 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8790 -2.2196 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0122 1.2002 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0382 0.9149 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7561 1.0342 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2475 1.1120 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 1.2059 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1417 1.0288 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 1.1224 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 0.9475 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 -0.2807 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 2.1324 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2482 -0.3235 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3285 2.0899 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1338 -1.5263 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9839 0.8618 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8252 -1.7573 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8355 0.6580 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7863 -0.5730 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8452 1.9236 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7673 1.8326 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0292 -0.6554 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2760 -0.8724 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1489 -2.2862 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3253 -1.8845 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2546 -3.2319 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7972 -2.3046 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 1.1049 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 1.2718 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7308 0.9594 2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 1.1263 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4453 3.0999 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9137 2.6127 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7763 -1.2715 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9015 3.0126 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0670 0.8286 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8005 -3.9858 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 43 1 0 0 0 0
2 14 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 29 1 0 0 0 0
4 6 1 0 0 0 0
4 25 2 0 0 0 0
5 7 2 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 47 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
4.2 InChl
InChI=1S/C19H21N5O2/c1-12(2)17(19(25)26)20-11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)18-21-23-24-22-18/h3-10,12,17,20H,11H2,1-2H3,(H,25,26)(H,21,22,23,24)/t17-/m0/s1
4.3 InChlKey
NSXSCTCKWRSTHJ-KRWDZBQOSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3
4.5 lsomeric SMILES
CC(C)[C@@H](C(=O)O)NCC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3
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
