3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-1.1420 -2.3251 -1.5025 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5625 0.0709 -0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0716 0.8679 -1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 -0.2466 1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0004 -2.4604 -0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6863 2.4639 0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3710 2.3783 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7723 1.2636 3.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 -2.2950 -1.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4395 4.7115 -0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7566 -1.8377 0.5762 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 -0.0461 -0.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5493 0.6195 0.7233 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3643 -1.3207 -0.9079 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0296 0.8634 0.5956 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0978 -1.2755 -0.4346 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2823 2.3183 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7370 2.0458 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3485 0.2045 3.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 -2.6345 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7452 -2.0858 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5812 2.9002 -2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6703 -0.8000 4.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 3.7223 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0314 -3.3160 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8814 -2.1638 -1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6342 3.7254 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1127 -1.9739 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9716 -1.6586 1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1674 -1.7160 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1949 -0.2569 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 1.5576 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 -1.4271 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 0.5876 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 -1.6866 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1607 2.5955 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0980 2.9826 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 3.0860 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0469 2.4078 -3.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0768 3.8612 -2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3126 -0.4324 5.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 -1.7457 3.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7521 -0.9425 4.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0843 -3.4442 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5932 -4.3015 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9732 -2.7014 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8349 -2.3652 -2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 4.7332 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9605 3.0431 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0610 3.4332 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0280 -2.0266 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9593 -1.4595 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1160 -1.5644 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 18 2 0 0 0 0
8 19 2 0 0 0 0
9 20 2 0 0 0 0
10 24 2 0 0 0 0
11 21 1 0 0 0 0
11 29 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
21 26 2 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 27 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-pyridin-2-ylsulfanyloxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C19H23NO9S/c1-10(21)25-9-14-16(26-11(2)22)17(27-12(3)23)18(28-13(4)24)19(29-14)30-15-7-5-6-8-20-15/h5-8,14,16-19H,9H2,1-4H3/t14-,16-,17+,18-,19+/m1/s1
4.3 InChlKey
MGGZRMLMASJEHA-FTWQHDNSSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)SC2=CC=CC=N2)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=CC=CC=N2)OC(=O)C)OC(=O)C)OC(=O)C
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
