3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-1.0345 -2.1243 -1.6776 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 0.1670 -0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4238 0.8001 -1.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 -0.4423 1.8596 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0380 -2.5660 -0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2634 2.6140 0.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7910 2.1463 -0.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 1.0803 3.3120 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9451 -2.4888 -1.7012 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 4.8532 -0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3741 -0.1645 -0.4728 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7906 0.4899 0.7826 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5177 -1.3538 -0.9454 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3013 0.8614 0.6121 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0461 -1.2117 -0.5236 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1191 2.3503 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1727 1.9112 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 -0.0115 3.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 -1.7900 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3451 -2.8308 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 2.8293 -2.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6639 -1.0856 4.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6018 3.9169 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9236 -2.1855 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 -1.1352 -1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9617 -3.6181 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1791 -1.9245 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8639 -0.8740 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1491 -1.2688 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0884 4.0450 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4912 -0.9894 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4023 -0.4687 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3338 1.3725 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5848 -1.4132 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3242 0.5927 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1046 -1.6565 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6205 2.6336 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5192 2.9457 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1006 3.1086 -2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 2.3400 -3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 3.7389 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 -0.7340 5.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0981 -1.9766 3.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 -1.3178 4.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1878 -2.7071 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4035 -0.8200 -2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0110 -3.8191 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9166 -3.0418 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 -4.5718 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3906 -2.2403 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6120 -0.3637 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 5.0867 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4366 3.4239 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5748 3.7495 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9217 -0.0727 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1716 -1.8217 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4267 -0.8477 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 20 2 0 0 0 0
10 23 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 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 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 30 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 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-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C21H26O9S/c1-11-6-8-16(9-7-11)31-21-20(29-15(5)25)19(28-14(4)24)18(27-13(3)23)17(30-21)10-26-12(2)22/h6-9,17-21H,10H2,1-5H3/t17-,18-,19+,20-,21+/m1/s1
4.3 InChlKey
XRFOIRMXQHXTRL-ADAARDCZSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)SC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC1=CC=C(C=C1)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)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
