3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-5.1692 2.6414 0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4043 2.9327 -0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 -2.8043 1.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7416 -3.1499 0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9848 -1.9227 -0.9320 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4278 -0.8203 0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 -0.7787 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4005 -2.0191 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2987 0.2622 -1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6505 -0.6845 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5018 1.5168 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 1.4142 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3355 0.4673 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -0.2924 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4192 -2.3247 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9184 1.0728 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0688 -2.1439 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 -1.1509 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2122 1.5938 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1128 -0.6299 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3094 0.7425 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6733 2.6805 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7532 3.3974 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8084 -2.8964 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 -2.1982 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8973 0.1936 -2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 -1.4962 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 -1.5327 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1093 2.2286 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7125 0.4807 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 -0.1378 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 1.7401 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7413 -2.2221 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9673 -1.2929 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3403 1.0796 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1748 3.6453 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4270 1.9037 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8642 2.6405 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7190 4.4842 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2573 3.2040 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3080 2.9920 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 28 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 13 2 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 35 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
4. 国际命名与标识
4.1 IUPAC Name
N'-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
4.2 InChl
InChI=1S/C17H18N2O4/c1-22-14-8-6-12(7-9-14)11-18-16(20)17(21)19-13-4-3-5-15(10-13)23-2/h3-10H,11H2,1-2H3,(H,18,20)(H,19,21)
4.3 InChlKey
BIAGSHODHCXBSK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNC(=O)C(=O)NC2=CC(=CC=C2)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
