3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
0.6210 1.2720 1.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8948 -0.4108 0.9174 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6679 -3.6286 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1335 -0.1648 0.1232 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 -1.3488 -0.4960 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6575 1.4809 -0.4518 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 0.2690 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 0.5723 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8824 1.4279 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3573 -0.4997 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8357 -1.1677 -1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2269 0.4937 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 -2.5836 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 1.8473 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6812 -0.0802 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1057 1.0933 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2996 -2.6164 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8104 2.5367 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0518 1.5077 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2439 2.0904 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0633 -1.4168 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 -1.9371 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 -1.3069 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5872 -0.1788 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 2.7661 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 -0.6667 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1360 1.4211 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2185 3.5041 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 2.4701 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 2.4653 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0968 1.4198 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6209 0.6882 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4943 2.4587 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3562 -2.3401 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 -3.6302 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2517 -1.9421 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 15 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
16 27 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 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(N-[acetyl(methyl)amino]anilino)-N,N-dimethyl-2-oxoacetamide
4.2 InChl
InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3
4.3 InChlKey
IRTZMJWVZQYURE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N(C)N(C1=CC=CC=C1)C(=O)C(=O)N(C)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
