3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
1.3323 2.1385 1.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3784 0.3570 -2.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6744 0.7683 -1.7632 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 1.7008 0.4507 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 1.2267 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8511 1.1815 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8769 1.2837 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3754 1.2728 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 -0.1172 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6600 1.6735 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6987 0.7473 -1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 0.0069 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5936 -1.1748 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7657 -0.2442 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7063 -0.1091 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7292 -1.0443 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1217 -2.3797 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2939 -1.4493 1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2421 -1.2945 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 -2.2297 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4719 -2.5170 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5216 -2.3547 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4192 2.5575 2.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 2.0128 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1767 1.3601 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2639 1.4873 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2135 2.1299 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 0.4312 -2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3249 -1.0795 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6376 0.5801 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4906 0.7095 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5440 -0.9596 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2603 -3.2112 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5678 -1.5559 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4413 -1.3921 2.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4847 -3.0547 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8834 -3.4550 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9392 -3.2776 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1995 1.7304 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1928 3.4051 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0069 2.9119 3.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 23 1 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 28 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,6-dibenzyl-5-methoxy-1H-pyrazin-2-one
4.2 InChl
InChI=1S/C19H18N2O2/c1-23-19-17(13-15-10-6-3-7-11-15)20-18(22)16(21-19)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,20,22)
4.3 InChlKey
HDGSSKSUEFFBRK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(NC(=O)C(=N1)CC2=CC=CC=C2)CC3=CC=CC=C3
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
