3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
1.7109 0.4954 -0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7957 -1.5833 0.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4808 -0.7494 0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9172 2.0746 0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1103 -2.1897 1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0536 3.0985 -0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5243 -1.7993 -2.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3587 0.8782 1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1936 -0.1737 0.9451 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0465 1.0365 0.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1123 -1.2176 0.6652 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6047 1.5500 0.0262 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7251 -0.5783 0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4065 2.6835 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 -1.1966 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1679 -1.3062 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 -0.6912 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5001 -0.9070 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 -0.2920 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 -0.3998 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5588 0.0157 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1582 -0.8601 -3.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2075 0.8503 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6353 1.2615 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1730 0.1302 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3548 0.7601 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3330 -1.7530 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3208 1.9223 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4488 -0.2068 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 2.3553 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0400 3.5444 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1434 -0.0587 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6466 2.3315 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9176 -1.7332 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5007 2.3244 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6841 -0.6214 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0063 -0.9951 -2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9950 0.0735 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1049 -0.3821 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3919 0.0833 -3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2562 -1.2942 -4.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 -0.6766 -2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6973 1.2973 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7013 2.3487 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1090 0.8052 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3352 -0.0926 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
8 24 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
4.2 InChI
InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
4.3 InChIKey
SFLMUHDGSQZDOW-FAOXUISGSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O
4.5 Isomeric SMILES
COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
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)
