3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-0.8700 0.1321 -1.8878 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5956 -0.7365 -1.7945 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2362 0.4491 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5314 -1.2548 1.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4766 0.4367 -0.1376 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7127 -0.6211 0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 -0.2376 -0.8637 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3876 -2.3411 0.3537 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0178 2.4056 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4079 2.8897 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0471 3.2115 0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1527 0.9128 0.1661 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5539 4.3913 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8969 4.7126 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 5.1886 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8389 0.1034 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1256 -2.6566 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7740 -1.4353 -0.4069 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6887 -2.2348 1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1809 -3.5309 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 -3.5276 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9309 -0.4755 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 -0.6240 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4469 -0.9768 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1343 -2.0101 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2411 -0.5687 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9286 -1.6019 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 2.5798 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 2.3752 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 2.6601 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 3.0033 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 2.9213 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0251 0.7424 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4365 4.6057 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5635 4.7119 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6035 5.2582 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1569 4.9458 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7320 5.0880 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 6.2531 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 -1.7890 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9778 0.8609 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6598 -0.5170 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9764 -1.6275 2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9200 -3.1145 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 -1.6629 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8353 -3.8382 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3914 -4.4411 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1306 -2.9995 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 -4.4329 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4328 -3.8423 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1058 -2.9893 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3338 -0.1074 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7149 -2.6150 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6764 0.0249 -2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9356 -1.8672 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 22 1 0 0 0 0
2 52 1 0 0 0 0
3 22 2 0 0 0 0
4 23 2 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
5 41 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 42 1 0 0 0 0
7 24 2 0 0 0 0
7 26 1 0 0 0 0
8 25 2 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoic acid
4.2 InChl
InChI=1S/C19H28N4O4/c1-19(2,3)15(18(26)27)23-17(25)14(12-7-5-4-6-8-12)22-16(24)13-11-20-9-10-21-13/h9-12,14-15H,4-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t14-,15+/m0/s1
4.3 InChlKey
BZUKJNKTPCZNPM-LSDHHAIUSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(=O)O)NC(=O)C(C1CCCCC1)NC(=O)C2=NC=CN=C2
4.5 lsomeric SMILES
CC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](C1CCCCC1)NC(=O)C2=NC=CN=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
