3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
1.4582 -0.2060 -2.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7173 1.5777 0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7361 3.3963 -0.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 -0.7390 0.6253 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7096 0.1117 -1.7709 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4501 0.6118 -0.3962 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 -2.0547 -0.7807 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9992 -2.2704 -0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 -2.0516 2.0606 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4480 -1.7147 -0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7220 2.9423 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0138 3.0697 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8416 1.8986 -0.9104 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4455 -1.5907 -0.3414 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5319 -2.6578 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7842 -0.3454 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1247 4.0872 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0460 3.4457 1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1717 2.3845 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 -2.4086 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0459 -1.5870 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8757 -2.2701 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 -2.2127 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8367 -2.0579 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0976 -0.5742 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3272 -0.1737 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 1.1637 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 -1.1349 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8778 1.5399 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2405 -0.7587 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6365 0.5788 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1034 3.9276 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9466 2.6885 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5803 2.0983 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 1.7568 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3432 -1.3158 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6639 0.4106 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1311 -3.6442 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8401 -2.7222 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 4.1161 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8813 3.8263 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2419 5.0938 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7160 2.6125 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5475 3.6950 2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 4.3153 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1236 -2.7052 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2693 -2.3151 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1019 -2.3165 2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 -1.9755 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 -3.2977 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5843 1.9129 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9000 -1.9151 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7797 -2.1901 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1432 1.9281 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8299 -2.1901 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1859 2.5813 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8355 -1.5077 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5363 0.8714 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 19 1 0 0 0 0
2 51 1 0 0 0 0
3 19 2 0 0 0 0
4 21 2 0 0 0 0
5 25 2 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 37 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
7 46 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
8 47 1 0 0 0 0
9 22 1 0 0 0 0
9 24 2 0 0 0 0
10 23 1 0 0 0 0
10 25 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 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
30 31 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
4.2 InChl
InChI=1S/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)/t16-,17-/m0/s1
4.3 InChlKey
AAXWBCKQYLBQKY-IRXDYDNUSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C2=CC=CC=C2
4.5 lsomeric SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)C2=CC=CC=C2
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
