3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
1.9318 0.7217 -0.9745 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8881 -3.4332 0.2061 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4842 -1.1939 0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1229 0.7213 -0.9684 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1592 -1.8795 -2.3359 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4786 -4.0073 -0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4995 -3.1591 2.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1089 -0.2778 -0.8624 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7571 -1.6599 -0.9826 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4015 -0.1183 0.4921 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7785 -2.7684 -0.5955 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1259 -2.4693 0.7553 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6191 1.1779 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0649 -3.5053 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6027 1.4387 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9160 2.1097 1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 2.6312 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1802 3.5630 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1965 3.3022 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 2.8888 -1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 4.8470 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5621 2.3876 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 3.1077 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 0.9605 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7389 2.2809 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 -0.1781 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6018 -0.2050 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 -1.2508 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4490 -1.3045 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8531 -2.3504 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0747 -2.3773 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4229 -0.1326 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6711 -1.7174 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1456 -0.1272 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 -2.8744 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8732 -2.4586 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 -3.5081 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 -4.5098 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 0.7107 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7461 0.5977 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 -1.8252 -2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1514 -3.9276 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7049 1.9211 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4406 4.0168 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0657 2.4151 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2685 3.9523 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 -3.8278 2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 5.4873 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 5.4242 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6217 4.6656 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 4.1774 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6705 2.6459 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9096 0.6207 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 -1.2488 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3999 -1.3262 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5631 -3.1850 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 24 1 0 0 0 0
2 31 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 40 1 0 0 0 0
5 9 1 0 0 0 0
5 41 1 0 0 0 0
6 11 1 0 0 0 0
6 42 1 0 0 0 0
7 14 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 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
20 46 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 52 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
4.3 InChIKey
XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F
4.5 Isomeric SMILES
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)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)
