3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-1.4866 -0.8508 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 0.5701 1.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 2.3265 -1.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8370 -0.3008 -1.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 2.7009 1.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3280 -3.4654 0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1313 0.2170 -2.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2869 1.3289 -0.2930 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4512 -0.0407 -0.9522 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8475 1.5504 0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8557 -1.1420 -0.0718 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3284 0.3509 0.9646 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9025 -2.5024 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 -0.5066 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 -0.2303 2.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 -0.1105 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4842 -1.2444 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0487 1.1313 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2374 -1.1337 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8019 1.2422 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3962 0.1096 -1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9854 1.4486 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9684 -0.0312 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 1.7563 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3999 -1.2243 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 0.2649 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3242 -2.5012 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 -2.8084 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5484 2.1502 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2725 -0.3184 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3651 2.5379 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0788 -0.6136 2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5197 -1.4450 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1824 0.7005 2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -1.0252 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 -3.1808 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3642 -2.2169 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5906 2.0197 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6948 -2.0237 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9220 2.2134 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4672 -0.6630 -2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 13 1 0 0 0 0
6 36 1 0 0 0 0
7 21 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
4.2 InChI
InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1
4.3 InChIKey
ILRCGYURZSFMEG-RKQHYHRCSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)O)O)O)O
4.5 Isomeric SMILES
C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)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)