3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
0.6169 2.4469 -2.1420 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 4.8849 -0.2301 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8717 -2.6671 0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4997 0.4327 -0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0580 -1.2530 0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 -0.8135 -2.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 -3.1058 0.9563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4298 2.4374 -0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2531 -3.5528 0.2822 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1161 -0.1252 -0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5414 -0.5163 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 -1.2887 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2903 1.0504 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -1.7128 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 -2.4655 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 -1.0849 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6451 2.2748 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3060 0.8921 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2395 -2.0356 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8283 0.1560 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2395 -0.9973 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4487 -1.0862 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 3.3408 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6766 1.9582 2.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7671 1.2596 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0315 3.1827 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8244 0.3780 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2660 -1.9901 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1061 0.0806 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0359 -0.0483 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 -1.2052 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6612 -1.3944 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 1.8351 3.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2359 -3.5293 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 -4.3825 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8066 1.0037 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6959 1.4670 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3181 4.0024 2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6020 0.7222 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8876 0.5417 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2432 1.0113 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0843 -1.7505 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3375 -1.8975 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9722 -3.0361 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0509 3.1306 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 16 2 0 0 0 0
7 19 2 0 0 0 0
8 25 1 0 0 0 0
8 45 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
17 23 1 0 0 0 0
18 24 2 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 25 1 0 0 0 0
21 31 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 32 1 0 0 0 0
23 26 2 0 0 0 0
24 26 1 0 0 0 0
24 33 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (4R)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
4.2 InChl
InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)14-13(10-4-3-5-11(20)15(10)21)17-16(28-18(14)22)12(24)6-9(7-23)27-17/h3-6,8,13,23H,7,22H2,1-2H3/t13-/m0/s1
4.3 InChlKey
NYIHORJUBZLXER-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C1=C(OC2=C([C@H]1C3=C(C(=CC=C3)Cl)Cl)OC(=CC2=O)CO)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
