3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-3.0784 -2.1756 0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 -2.4422 -1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 -0.9030 2.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1276 -0.4357 0.0575 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5036 0.1945 -1.0611 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9181 0.0371 0.3572 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0727 0.5312 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2856 0.9156 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4545 1.6960 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1119 2.1926 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2822 2.9716 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4992 3.3456 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1995 -0.7173 0.5349 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8431 -1.8728 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 -0.5537 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5503 -0.2008 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7628 -3.2469 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7364 -0.2781 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6855 0.5096 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8714 0.4323 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0585 0.3194 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 1.0785 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8028 0.1172 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3738 1.4309 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 1.9154 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1319 2.0064 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1913 2.4709 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7806 3.7952 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2541 2.8302 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1514 4.2239 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5394 3.6266 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1372 -1.0289 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2537 -0.1926 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7309 -3.3830 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1899 -4.1746 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 -2.9972 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7927 -0.5942 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6486 0.8273 -2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8206 0.6857 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 33 1 0 0 0 0
5 16 2 0 0 0 0
5 19 1 0 0 0 0
6 18 2 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetate
4.2 InChl
InChI=1S/C14H19N3O3/c1-20-14(19)12(10-5-3-2-4-6-10)17-13(18)11-9-15-7-8-16-11/h7-10,12H,2-6H2,1H3,(H,17,18)/t12-/m0/s1
4.3 InChlKey
QMZJSLKUNTWKPN-LBPRGKRZSA-N
4.4 Canonical SMILES
COC(=O)C(C1CCCCC1)NC(=O)C2=NC=CN=C2
4.5 lsomeric SMILES
COC(=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
