3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-3.7956 -1.4606 -0.4457 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 -0.1524 -0.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0891 -0.8308 -0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7824 1.5241 -0.4172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9562 -3.4956 -0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7459 -3.5957 0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 -1.1029 -0.5212 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1334 0.0853 -0.1603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2252 -2.3605 0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2678 -2.5539 -0.1408 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0606 -1.2576 0.1008 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4264 1.3379 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 0.3688 -0.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9750 0.6187 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4681 0.1467 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9295 1.2183 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3171 0.2518 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2199 1.4497 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6075 0.4834 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4499 0.6002 1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0077 0.9402 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5589 1.0823 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9749 1.8550 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5325 2.1951 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5160 2.6524 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 -1.2755 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1138 0.2479 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 -2.3063 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3761 -2.8941 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 -1.0390 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3676 1.2810 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1505 2.2191 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6161 0.2148 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 -4.2812 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6726 -3.2907 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 1.5113 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 -0.2033 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9604 1.9167 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8709 0.2005 2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0431 -0.0071 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 0.6003 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5633 1.2634 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9643 2.2103 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9539 2.8163 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9252 3.6292 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 34 1 0 0 0 0
6 10 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
4.2 InChl
InChI=1S/C19H20O5S/c20-15-16(21)19(25-13-9-5-2-6-10-13)23-14-11-22-18(24-17(14)15)12-7-3-1-4-8-12/h1-10,14-21H,11H2/t14-,15-,16-,17-,18-,19+/m1/s1
4.3 InChlKey
BDNIQCYVYFGHSI-UPGMHYFXSA-N
4.4 Canonical SMILES
C1C2C(C(C(C(O2)SC3=CC=CC=C3)O)O)OC(O1)C4=CC=CC=C4
4.5 lsomeric SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)SC3=CC=CC=C3)O)O)O[C@@H](O1)C4=CC=CC=C4
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
