3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
1.4291 -2.5615 -2.8756 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 2.9941 0.7051 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9038 -0.3475 0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7813 0.2567 -0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6346 2.8786 -1.6797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 2.8548 -1.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0513 1.4964 0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1066 -0.3720 1.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0924 -0.9854 1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4856 -2.3119 0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4698 0.0931 0.0857 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.9983 2.1904 -0.6018 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6095 1.7262 -1.0415 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8832 1.0072 -0.2087 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0110 0.7418 -0.0364 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1440 0.0718 0.7398 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3562 -0.7311 -0.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7260 -0.3007 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 1.5261 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9416 0.4026 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 2.3655 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6269 1.8418 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0931 -0.2824 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6374 -2.2046 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8918 -1.2096 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3540 3.7602 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6216 4.2297 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6867 -3.0948 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 -2.6656 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9487 -4.4460 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 -4.0169 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1612 -4.9071 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 2.9131 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6524 1.2767 -2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2173 0.4719 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 1.2591 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9744 0.5088 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2052 -0.5064 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6750 -0.0547 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 -1.3723 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 1.8504 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 1.7290 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8118 0.2956 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1812 -0.0760 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6947 2.2684 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6832 3.2646 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7707 1.9677 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 4.3895 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 -1.9936 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9098 5.2390 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 -5.1526 -1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 -4.3754 2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6001 -1.8154 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3661 -5.9590 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 15 1 0 0 0 0
4 23 1 0 0 0 0
5 12 1 0 0 0 0
5 45 1 0 0 0 0
6 13 1 0 0 0 0
6 46 1 0 0 0 0
7 14 1 0 0 0 0
7 47 1 0 0 0 0
8 23 2 0 0 0 0
9 25 1 0 0 0 0
9 53 1 0 0 0 0
10 25 2 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 25 1 0 0 0 0
16 37 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
24 28 1 0 0 0 0
24 29 2 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
31 32 2 0 0 0 0
31 52 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C21H22ClNO8S/c22-12-4-2-1-3-11(12)14(23-7-5-13-10(9-23)6-8-32-13)20(29)31-21-17(26)15(24)16(25)18(30-21)19(27)28/h1-4,6,8,14-18,21,24-26H,5,7,9H2,(H,27,28)/t14-,15-,16-,17+,18-,21-/m0/s1
4.3 InChlKey
TUBQAJBXTWIXFX-CLCCAKIRSA-N
4.4 Canonical SMILES
C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O
4.5 lsomeric SMILES
C1CN(CC2=C1SC=C2)[C@@H](C3=CC=CC=C3Cl)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
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
