3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-2.5369 -0.9506 -1.3366 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 3.7110 0.4425 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 0.4705 -0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6805 -1.2980 2.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 -3.4381 0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 -2.4947 -0.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 1.4688 -1.7419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2853 -1.1604 0.9574 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5079 -2.0793 0.8813 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3587 -1.7719 -0.3508 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6885 0.3087 0.7584 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6609 -0.2749 -0.4422 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4807 1.2211 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4159 0.0724 -1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 1.0171 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3287 2.2622 1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5860 1.8568 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6079 1.6374 -1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2177 3.1019 1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7396 2.8994 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 0.7006 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8908 1.0344 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7074 -0.1192 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0792 -1.2886 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9872 -0.2302 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6906 -2.5501 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5963 -1.4800 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9530 -2.6265 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 -1.4924 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1117 -2.0072 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8345 -2.1160 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3131 0.6372 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2685 0.0574 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8326 -0.1817 -2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3811 -0.4394 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 0.2161 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 -1.0220 2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5135 -3.6153 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0613 -2.1888 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0655 2.4327 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 2.6006 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1222 1.2689 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0975 3.9135 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7860 1.9126 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1757 2.0472 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5037 0.6592 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 -3.4530 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5785 -1.5521 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4346 -3.5940 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 37 1 0 0 0 0
5 9 1 0 0 0 0
5 38 1 0 0 0 0
6 10 1 0 0 0 0
6 39 1 0 0 0 0
7 14 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 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 2 0 0 0 0
13 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1
4.3 InChIKey
AHFWIQIYAXSLBA-RQXATKFSSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=C(S2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)F
4.5 Isomeric SMILES
C1=CC=C2C(=C1)C=C(S2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)F
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
