3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-5.0119 -0.6696 -0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 3.5740 0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 2.3874 -0.8543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4821 -2.5601 0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 -1.1113 -0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2962 -0.2265 -0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5558 -1.7840 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1078 -2.1168 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 -0.9008 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 0.3636 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2834 0.5451 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 -1.5190 1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4664 -2.9620 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9358 1.4634 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 1.2747 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 -0.0206 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3223 2.4311 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9761 -1.4405 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4572 -1.3312 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5812 4.7507 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2227 -2.3924 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0168 -0.1719 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 5.9045 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6124 -2.2899 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4066 -0.0694 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2043 -1.1285 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0924 -2.5280 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6847 -2.8756 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6166 1.0107 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5625 1.2138 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0373 -0.7219 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4724 -2.4166 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7221 -1.1997 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5113 -2.7391 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1754 -3.8799 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4389 -3.1522 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3647 2.4576 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 0.6132 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 4.5765 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 4.9818 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7782 -3.3012 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 0.6587 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4067 6.8220 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1194 6.0778 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4666 5.6798 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2337 -3.1139 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8682 0.8307 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2863 -1.0494 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 9 2 0 0 0 0
5 16 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-benzamido-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate
4.2 InChl
InChI=1S/C20H22N2O4/c1-4-25-19(24)15-10-14-12-26-20(2,3)11-16(14)21-17(15)22-18(23)13-8-6-5-7-9-13/h5-10H,4,11-12H2,1-3H3,(H,21,22,23)
4.3 InChlKey
BAXPEQHEDSMOOA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(N=C2CC(OCC2=C1)(C)C)NC(=O)C3=CC=CC=C3
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
