3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
1.3864 -0.3860 0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6421 -3.7654 -0.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3689 1.7239 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0466 -2.2438 0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7459 0.5187 -0.9677 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0205 -1.7056 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 -3.1536 1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4729 1.4935 2.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6618 -2.4444 0.0370 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8547 -1.6828 -0.5409 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3481 -1.7391 -0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7833 -0.1960 -0.1930 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4005 0.3805 -0.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1526 -2.4150 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1990 2.4103 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4972 2.9081 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7185 2.6050 -1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1916 -2.1808 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 3.6061 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0012 2.7064 2.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 3.3031 -1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 -1.3538 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1788 3.8036 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5770 -1.9516 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1393 -0.0132 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6574 -1.1747 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2199 0.7636 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4790 0.1828 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7779 -2.5322 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9214 -1.8222 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1756 -1.7356 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0442 -0.0392 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 0.3787 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2641 -2.3848 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0658 -3.4568 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 -3.6977 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0552 -3.1896 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5321 0.3907 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 2.2410 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2557 3.9991 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6919 3.5268 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0946 2.6643 2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8484 3.4601 -2.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1067 4.3461 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7279 -3.0081 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1722 0.4649 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6372 0.7870 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6378 -1.6268 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0817 1.8214 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3203 0.7879 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 36 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 10 1 0 0 0 0
4 37 1 0 0 0 0
5 12 1 0 0 0 0
5 38 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 18 2 0 0 0 0
8 20 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
4.2 InChI
InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1
4.3 InChIKey
HHSKNLJWHGXWPK-BFMVXSJESA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=CC=CC=C3CO)O)O)O
4.5 Isomeric SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CO)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)
