3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-1.1799 2.3292 -0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1850 1.7893 1.3234 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0499 -2.6248 0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6127 0.8346 0.6912 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.6334 -1.2186 -0.6707 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1894 0.0343 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1536 -0.3674 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 0.1441 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 -0.5662 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6250 1.0676 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5224 -1.5243 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6798 -0.1196 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 -0.3410 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3072 0.9348 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1693 -1.4154 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 0.9302 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2105 -1.4064 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4409 0.6897 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3037 -1.6603 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3388 1.1394 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3464 -1.1975 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9394 -0.6078 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9105 0.0754 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6794 3.0807 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4351 -0.5450 -2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5561 1.1308 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4379 -1.5861 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 0.0727 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1060 -1.9633 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9347 1.9514 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 -2.2435 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7821 1.7676 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7855 -2.4040 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9364 1.5094 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6918 -2.6706 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7798 2.1299 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7923 -2.0262 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8225 -0.7987 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7952 0.2378 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 3.2943 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 4.0363 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8355 2.5822 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 24 1 0 0 0 0
2 4 1 0 0 0 0
3 11 2 0 0 0 0
4 7 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 20 1 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 22 2 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 23 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
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
M CHG 2 2 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
3,6-dibenzyl-5-methoxy-4-oxido-1H-pyrazin-4-ium-2-one
4.2 InChl
InChI=1S/C19H18N2O3/c1-24-19-16(12-14-8-4-2-5-9-14)20-18(22)17(21(19)23)13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,20,22)
4.3 InChlKey
JXYUVGGSKHTJHO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(NC(=O)C(=[N+]1[O-])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
