3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.8503 2.0696 -0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5660 -1.9710 0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3181 -1.4036 -0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 0.4953 0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4288 2.3134 -0.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 2.6540 -0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6429 -0.9266 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3660 -0.1580 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9563 -0.0934 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1469 -0.8225 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9777 1.2884 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3935 1.2246 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5331 0.0964 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 -0.7635 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7606 -1.9561 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8517 -1.6241 1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 1.9480 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 1.4631 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 -0.4302 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9096 0.4255 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 1.7755 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2538 -0.1211 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5929 -2.0519 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4786 -3.4317 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4827 -0.2290 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1209 -1.8992 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3362 1.7553 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0069 -2.7466 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7466 -2.4331 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6351 -1.4727 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7916 -0.9018 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8386 -2.0976 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1017 -2.4015 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2341 3.0247 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9495 -1.4969 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5639 3.6359 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6424 2.3051 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9223 -2.0912 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3201 -1.4748 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4389 -3.9540 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 -3.4097 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7419 -4.0162 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 14 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 22 2 0 0 0 0
5 18 2 0 0 0 0
5 21 1 0 0 0 0
6 21 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 26 1 0 0 0 0
11 17 1 0 0 0 0
12 17 2 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 19 2 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylate
4.2 InChl
InChI=1S/C18H18N2O4/c1-4-23-18(22)13-8-12-15(21)11-7-10(9(2)3)5-6-14(11)24-17(12)20-16(13)19/h5-9H,4H2,1-3H3,(H2,19,20)
4.3 InChlKey
PFDJAEKKGJFCNL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(N=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(C)C)N
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
