3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.8875 -2.5849 0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4697 -0.1640 1.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2121 -1.2613 1.8783 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8879 0.2064 -0.4606 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3671 -1.7064 1.7678 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7638 -1.8860 -0.4073 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6249 -2.7887 1.4945 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2450 -2.9358 0.2176 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5152 -1.2011 -0.5311 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7269 -2.0518 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1649 1.0866 -1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3893 -3.5350 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3930 -1.5028 -2.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8816 0.6119 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8633 -1.6563 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 1.1059 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2185 2.0974 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3121 2.4496 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 1.5165 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2153 0.7134 -2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0474 1.1423 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1407 1.5347 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 0.7315 -1.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6065 3.9411 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 1.1609 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1267 0.0511 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1797 2.3278 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4976 0.1084 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5505 2.3849 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4274 -1.1718 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2096 1.2753 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7480 -1.3159 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4897 -2.0387 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 0.7293 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 2.1143 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0556 -3.9846 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2673 -4.0982 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5982 -3.6697 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8088 -0.5025 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2235 -2.1467 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6804 -1.4565 -3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5573 2.3784 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3114 2.6613 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2305 1.8993 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 2.1399 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9212 1.8277 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 0.3903 -3.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 1.8573 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 0.4223 -2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7150 4.5160 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9468 4.2769 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3917 4.1699 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5121 -2.8667 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6839 3.2036 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0316 -0.7463 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 3.2934 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2771 1.3198 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3653 -3.4571 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 53 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 30 2 0 0 0 0
6 8 2 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 58 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 24 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 23 2 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C23H27N5O3/c1-4-7-20(29)28(21(15(2)3)23(30)31)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)22-24-26-27-25-22/h5-6,8-13,15,21H,4,7,14H2,1-3H3,(H,30,31)(H,24,25,26,27)/t21-/m0/s1
4.3 InChlKey
OKAQHVJSXLGXET-NRFANRHFSA-N
4.4 Canonical SMILES
CCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
4.5 lsomeric SMILES
CCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O
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
