3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
-8.6906 0.5702 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8681 1.5537 1.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3422 2.4158 -1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9834 0.7454 -0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4736 -1.4763 0.6786 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0079 3.0045 0.8356 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1167 -0.3704 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2782 -0.6269 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4644 -1.7433 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4391 0.6960 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 -1.6956 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 0.7495 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6141 -0.4350 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 -0.5805 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 -0.8729 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2719 -0.2456 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3657 0.6866 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 -0.8305 -1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1067 -0.2032 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9793 -0.4958 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 -0.4515 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5466 1.5687 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1416 -1.5427 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3155 0.8117 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5019 -2.8650 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 -0.2795 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5206 -0.1939 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9237 2.1065 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9646 -0.0984 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4544 -0.9093 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6546 -2.0951 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9130 -2.4795 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8642 1.6860 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6215 0.4839 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7790 -1.4992 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5245 -2.6820 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4814 1.4857 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7523 1.1146 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0285 -1.3708 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8022 -0.3984 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2839 -1.1355 -2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9326 -0.0142 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 -1.0610 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4855 0.0597 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5699 1.3624 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2579 2.5615 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5092 1.5253 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 -3.2525 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 -3.6011 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7568 -2.7879 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7560 0.5275 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9278 -1.1638 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0276 0.1012 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 2.7752 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4181 3.9238 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 17 2 0 0 0 0
3 28 2 0 0 0 0
4 21 1 0 0 0 0
4 24 2 0 0 0 0
5 23 1 0 0 0 0
5 26 2 0 0 0 0
6 28 1 0 0 0 0
6 54 1 0 0 0 0
6 55 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 29 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 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 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 41 1 0 0 0 0
16 19 2 0 0 0 0
16 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 28 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl]acetate
4.2 InChl
InChI=1S/C22H27N3O3/c1-13-20(25-21(22(23)27)14(2)24-13)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-19(26)28-3/h8-11,15-16H,4-7,12H2,1-3H3,(H2,23,27)
4.3 InChlKey
NKBKOPOAVYXFPV-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)OC
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
