3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-0.3941 1.9897 0.7245 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 -0.4094 0.4927 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6055 0.9833 0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9689 -1.7935 -0.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 2.7265 -0.5071 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -3.0339 0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3327 0.5244 -0.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1032 -0.9082 0.1098 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2631 1.4766 0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6526 -1.3331 -0.1324 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8589 0.9061 -0.0522 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3642 -2.7136 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 1.1123 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2388 0.8948 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 0.6489 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4128 0.2096 -1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 -0.0365 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2418 -0.2561 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4972 -0.9879 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3678 0.5580 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3504 -0.9795 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4567 1.6510 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4301 -1.3614 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 0.8746 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5040 -2.7195 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 -3.4893 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7159 1.8972 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8800 -1.4862 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6901 3.3124 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 -3.0559 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6143 1.2573 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4699 0.8107 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6728 0.0482 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 -0.3930 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7468 -1.7198 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3286 -0.2827 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3938 -1.5406 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 7 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
4 28 1 0 0 0 0
5 9 1 0 0 0 0
5 29 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13+/m1/s1
4.3 InChlKey
IQCLIQLFPVKINX-LBELIVKGSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)SC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
CC1=CC=C(C=C1)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
