3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
4.6913 -0.5949 1.2819 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 2.9013 0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3850 -2.6599 -0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8336 -0.6510 0.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6662 -1.7938 -2.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8020 1.1792 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1611 3.4031 0.2394 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 1.1476 -3.1378 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3722 0.0465 0.1099 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9748 0.6498 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3359 -0.6324 -1.2662 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4696 1.0842 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1307 2.0380 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2217 2.4106 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0876 -0.1602 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7014 -1.7367 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8496 0.5676 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3775 2.6132 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3329 0.4123 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4783 1.7981 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0537 0.3653 -2.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 -3.7729 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1110 -1.2882 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7919 -4.6953 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9366 -2.6315 1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 -0.6900 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 -1.1084 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9958 -1.2332 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 3.6935 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4428 2.2572 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 3.1809 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 4.3670 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 -4.3136 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 -3.4217 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7844 -0.6597 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5332 -1.4299 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4499 -5.5626 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7519 -4.1657 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2240 -5.0447 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8951 -3.1489 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2485 -3.2634 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4997 -2.5074 2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 21 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
20 30 1 0 0 0 0
22 24 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 25 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-amino-6-chloro-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
4.2 InChl
InChI=1S/C17H17ClN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3
4.3 InChlKey
DXVKFBGVVRSOLI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Cl)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
