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
0.6833 0.2085 1.8926 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0191 -0.9564 0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 0.5507 -0.8163 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6240 -1.1646 -1.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6720 0.4545 0.1449 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5750 -0.4039 -0.1606 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1420 -0.3958 0.8267 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4135 -2.5204 -0.4906 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3301 2.5031 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0657 3.0820 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4024 3.2832 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3773 1.0197 -0.1301 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1235 4.5774 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3405 4.7784 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0507 5.3482 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 0.2330 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 -2.6655 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6794 -1.1783 0.3539 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3347 -3.3297 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 -2.8246 -1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8111 -3.4282 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9261 -0.4142 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1955 -0.6070 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5561 -1.0575 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1806 -2.1011 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2676 -0.3174 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3749 -0.8152 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9994 -1.8587 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5413 2.6176 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 2.9159 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8223 2.5809 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4060 2.9224 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2717 3.1302 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1860 0.9076 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 4.9682 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9912 4.7366 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6163 4.9494 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 5.3099 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 6.4041 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2674 5.3079 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6417 -1.1335 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1992 0.8138 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 -0.2902 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4747 -2.8710 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3239 -4.3962 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1803 -3.2429 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 -2.3902 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 -2.3394 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8170 -3.8829 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7834 -3.2370 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6572 -4.5116 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8696 -3.1938 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0517 -0.8439 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2440 0.7248 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4885 -0.3782 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7245 -2.6446 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8462 -0.2840 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9901 -2.1950 0.8067 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 26 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 42 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 43 1 0 0 0 0
7 24 2 0 0 0 0
7 27 1 0 0 0 0
8 25 2 0 0 0 0
8 28 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 29 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 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 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 41 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 56 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 2 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoate
4.2 InChl
InChI=1S/C20H30N4O4/c1-20(2,3)16(19(27)28-4)24-18(26)15(13-8-6-5-7-9-13)23-17(25)14-12-21-10-11-22-14/h10-13,15-16H,5-9H2,1-4H3,(H,23,25)(H,24,26)/t15?,16-/m1/s1
4.3 InChlKey
IHXGWJWOFHBXJK-OEMAIJDKSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(=O)OC)NC(=O)C(C1CCCCC1)NC(=O)C2=NC=CN=C2
4.5 lsomeric SMILES
CC(C)(C)[C@@H](C(=O)OC)NC(=O)C(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
