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
-0.0745 0.7096 2.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 -0.5035 -1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7149 -0.4229 -1.4635 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3389 0.2056 0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 0.1049 0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8172 -0.0115 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4862 1.0966 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 -1.2241 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 2.4132 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6803 -2.4250 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8532 0.9847 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 -1.3360 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5037 -0.2315 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0611 0.5044 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2813 2.5469 -2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1159 -3.2651 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 -0.1639 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9691 -0.0887 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3050 1.1062 3.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5376 3.2224 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0130 2.5933 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3593 -3.0506 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1220 -2.1529 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4244 1.8356 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3078 -2.2776 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5679 -0.3190 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 -0.3110 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6175 1.4447 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5124 1.8315 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1320 3.5502 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0760 2.4005 -2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9060 -3.5760 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 -4.1700 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6423 -2.7334 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8543 2.0521 3.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9146 0.3307 4.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 1.2479 4.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6752 -0.4028 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 17 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 14 1 0 0 0 0
5 17 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 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 16 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 24 1 0 0 0 0
12 13 1 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
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 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-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoacetic acid
4.2 InChl
InChI=1S/C14H19NO4/c1-4-10-7-6-8-11(5-2)12(10)15(9-19-3)13(16)14(17)18/h6-8H,4-5,9H2,1-3H3,(H,17,18)
4.3 InChlKey
MHCYOELBTPOBIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C(=CC=C1)CC)N(COC)C(=O)C(=O)O
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
