3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-7.4371 1.4050 1.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3447 1.7114 -0.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6850 2.3913 0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 0.7565 -0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1832 -1.5187 0.2700 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5730 3.2473 -0.1025 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4622 -0.1403 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6669 -0.7406 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8468 -1.5289 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8003 0.5727 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3293 -1.4547 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2827 0.6518 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9716 -0.2468 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1579 -0.6734 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 -0.5649 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3423 -0.7207 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6678 1.0516 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8000 -0.5038 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0443 -0.6595 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6155 -0.5511 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0539 -0.4870 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8446 -1.6045 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9120 0.8422 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2650 -2.9784 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7028 -0.2754 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1826 -0.1681 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4613 2.1871 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2494 0.4491 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8809 -1.3487 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2829 -1.9970 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0863 -2.1802 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0327 0.0440 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2002 1.5884 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1482 -0.9269 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9260 -2.4686 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8492 1.1234 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 1.3065 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2118 -0.5429 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4137 -1.0058 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1747 -0.4969 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7751 -0.8032 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 -0.4131 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 -0.6969 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8771 2.2505 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7480 -3.2046 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0526 -3.7289 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5680 -3.0887 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4582 0.3929 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6200 -1.1673 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6421 0.2670 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 3.1033 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9049 4.2054 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 44 1 0 0 0 0
2 17 2 0 0 0 0
3 27 2 0 0 0 0
4 21 1 0 0 0 0
4 23 2 0 0 0 0
5 22 1 0 0 0 0
5 25 2 0 0 0 0
6 27 1 0 0 0 0
6 51 1 0 0 0 0
6 52 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 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
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
16 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid
4.2 InChl
InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)
4.3 InChlKey
YXFNPRHZMOGREC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=C(C(=N1)C)C(=O)N)C2=CC=C(C=C2)C3CCC(CC3)CC(=O)O
4.5 lsomeric SMILES
-
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
