3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
1.3914 -1.1554 0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 -0.1845 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7175 -1.5241 -1.5669 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 -1.0106 0.2771 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0343 2.4100 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5652 0.1230 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8044 0.0339 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5533 1.1962 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1361 1.3543 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3004 2.4575 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 1.1565 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8784 3.7949 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 -1.0957 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 -1.8789 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2635 -2.5076 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4590 -3.1695 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1867 1.5165 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8927 -1.8757 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5245 0.5741 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4537 2.1659 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 0.7173 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 4.5656 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3568 3.7760 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6194 4.0812 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7889 -3.1610 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3470 -2.5363 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0309 -2.8633 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 -2.9628 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8007 -3.7197 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7233 -3.7794 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
8 11 1 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-acetamido-2,6-dimethylpyridin-3-yl) acetate
4.2 InChl
InChI=1S/C11H14N2O3/c1-6-5-10(13-8(3)14)11(7(2)12-6)16-9(4)15/h5H,1-4H3,(H,12,13,14)
4.3 InChlKey
OHOLTMDCEOQQSP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=N1)C)OC(=O)C)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
