3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
4.0247 0.7424 -2.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1001 1.8268 0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0426 -0.8827 2.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9871 1.5438 0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9508 -1.5646 1.3501 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8376 1.1226 -0.3580 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7524 -1.0288 -1.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4707 -1.5191 -0.9559 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9544 -0.2971 -0.5177 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2363 -2.2848 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5757 -0.8245 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 -1.1949 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1346 -1.7547 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4096 -0.6803 -1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2228 -1.0916 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6764 -0.7248 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8007 -0.6501 1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 0.2902 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1688 0.8349 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7543 0.3646 1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8687 1.9316 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4711 3.3802 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4248 0.1320 -3.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6008 2.3290 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6682 -0.6956 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 -3.0769 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2516 -2.7519 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7799 -0.2370 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4017 -1.7673 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4313 -0.3270 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6191 -1.7711 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9624 1.5669 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 -1.1915 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4842 -1.0060 2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1285 0.7405 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0113 3.7078 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3559 3.9940 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7599 3.5101 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8528 0.6143 -4.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3445 0.3108 -3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6748 -0.9323 -3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1363 1.5564 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 2.8036 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3300 3.1097 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 15 2 0 0 0 0
4 21 2 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
22 36 1 0 0 0 0
22 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
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide
4.2 InChl
InChI=1S/C16H20N4O4/c1-9(17-10(2)21)15-16(22)18-14(19-20-15)8-11-5-6-12(23-3)13(7-11)24-4/h5-7,9H,8H2,1-4H3,(H,17,21)(H,18,19,22)
4.3 InChlKey
MYLUDEMWIBXIKB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=NN=C(NC1=O)CC2=CC(=C(C=C2)OC)OC)NC(=O)C
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
