3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-0.5067 -2.1441 0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 1.9209 -0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0624 0.9413 -0.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 -1.1606 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6382 -0.1099 -0.1205 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 0.4629 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2910 0.9324 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2693 0.5077 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6453 0.8778 2.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5670 1.4851 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7875 -1.5535 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5452 1.0605 -1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1940 1.5491 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5998 -0.0066 -2.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 2.1290 2.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7655 0.7166 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 -3.5392 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 0.0346 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8310 -4.1040 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4210 0.7735 3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0199 -0.0132 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0844 1.8721 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 -2.0153 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3082 -1.6989 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 1.1187 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1872 1.9800 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3983 -1.0789 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2246 0.1316 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3394 0.5260 -2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0264 2.2408 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5655 2.0807 3.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4382 3.0334 2.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1211 -4.0351 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 -3.7121 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8086 -5.1792 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3987 -3.6094 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 -3.9279 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 0.5402 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 18 1 0 0 0 0
3 38 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid
4.2 InChl
InChI=1S/C14H19NO4/c1-4-11-8-6-7-10(3)12(11)15(9-19-5-2)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)
4.3 InChlKey
OTKTUNJJKYTOFF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=CC(=C1N(COCC)C(=O)C(=O)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
