3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
3.4362 -0.2453 1.7906 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8516 3.1818 -1.6912 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 -0.6437 -0.9101 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8304 -1.0683 1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 1.3218 2.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6436 1.0281 1.7981 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3053 -1.4853 0.4581 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 -2.7859 -2.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3779 -0.0474 0.2359 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3945 0.8302 1.0007 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6852 0.0760 1.3295 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2341 -0.6219 0.0851 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1464 -1.4502 -0.6035 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2330 0.8249 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6440 -2.0450 -1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1020 1.0337 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3204 1.4118 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 1.8289 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 -1.8872 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2768 2.2071 -2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 2.0499 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 2.4156 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2447 1.0238 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1640 0.9540 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0554 -0.1639 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7657 -0.9146 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1255 -0.5868 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5098 -2.0628 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8656 -1.7251 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5593 -2.4540 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6535 1.7110 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5304 -0.6349 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6420 0.1254 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8291 -2.2826 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9263 -1.2542 -2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4977 -2.7112 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5411 0.5529 2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0305 0.6076 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8180 1.6612 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9536 -2.1529 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1949 1.2793 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3227 -2.2817 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0557 -1.4182 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7057 -2.7531 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 2.6668 -2.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 3.0466 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 2.0873 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9254 -3.1508 -3.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2057 1.6715 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3775 -0.0261 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2770 -2.6395 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6845 -2.0394 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1404 -3.3380 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 26 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 37 1 0 0 0 0
6 11 1 0 0 0 0
6 39 1 0 0 0 0
7 12 1 0 0 0 0
7 40 1 0 0 0 0
8 15 1 0 0 0 0
8 48 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
12 13 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 2 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 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
(2S,3R,4S,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C22H23FO6S/c1-28-22(21(27)20(26)19(25)17(11-24)29-22)14-6-7-16(23)13(8-14)10-15-9-12-4-2-3-5-18(12)30-15/h2-9,17,19-21,24-27H,10-11H2,1H3/t17-,19-,20+,21-,22+/m1/s1
4.3 InChlKey
JBFQHCJIYXXZRZ-VOFPXKNKSA-N
4.4 Canonical SMILES
COC1(C(C(C(C(O1)CO)O)O)O)C2=CC(=C(C=C2)F)CC3=CC4=CC=CC=C4S3
4.5 lsomeric SMILES
CO[C@@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C2=CC(=C(C=C2)F)CC3=CC4=CC=CC=C4S3
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
