3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-2.2083 1.7916 0.6526 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0571 -0.6032 0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8298 0.7240 0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 -1.9523 -0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6374 2.5651 -0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 -3.7906 -0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3386 -2.9730 1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 2.1617 -1.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7729 -1.7704 1.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0064 3.5105 1.7072 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 0.3486 -0.2993 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3008 -1.1072 0.0829 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4761 1.2822 0.2359 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1350 -1.4956 -0.2426 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9171 0.7365 -0.1004 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4824 -2.8171 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5376 1.6431 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3900 -2.2009 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6915 0.9499 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8999 3.5933 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8307 1.9394 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2045 -3.0971 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0444 4.8709 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9569 0.7998 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5838 0.4424 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 -5.1148 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1146 0.1426 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7415 -0.2148 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0068 -0.3646 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 0.4106 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 -1.2349 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5928 1.3142 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3313 -1.5496 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 0.7594 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6299 2.3575 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3958 2.6740 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4258 1.0263 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 -2.6067 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1690 -3.2960 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6842 -4.0474 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 5.0801 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 4.7968 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 5.6943 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 1.1951 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3933 0.5491 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 -5.1610 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9626 -5.4237 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 -5.7926 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3225 0.0277 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4363 -0.6101 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9084 -0.8759 -1.0388 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 26 1 0 0 0 0
7 16 2 0 0 0 0
8 17 2 0 0 0 0
9 18 2 0 0 0 0
10 20 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 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 34 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 23 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 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
24 44 1 0 0 0 0
25 28 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate
4.2 InChl
InChI=1S/C19H22O9S/c1-10(20)25-14-15(26-11(2)21)17(27-12(3)22)19(28-16(14)18(23)24-4)29-13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3/t14-,15-,16-,17+,19-/m0/s1
4.3 InChlKey
AXUXNCRKZCBMKR-CWLGOENISA-N
4.4 Canonical SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)SC2=CC=CC=C2)C(=O)OC)OC(=O)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)SC2=CC=CC=C2)C(=O)OC)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
