3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
0.7398 0.5463 -0.3077 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2026 -0.1942 1.6941 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5441 -0.1450 1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1392 1.5521 -1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 0.1328 2.9689 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1660 1.8667 -2.6493 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8276 2.0179 -0.2435 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4965 -2.9066 -1.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5080 -1.9201 -1.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3631 0.6285 0.8588 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1329 0.7250 -0.6495 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1798 -0.0411 1.5575 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7549 1.3184 -0.9517 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8520 0.5724 1.1134 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4548 1.3164 -2.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3713 -0.2625 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 0.9063 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 -1.4958 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2744 0.7889 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 -1.5715 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9253 2.2947 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 -0.4222 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1649 -2.7329 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 2.9227 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 -3.2801 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1977 -2.6170 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5569 1.6180 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 -0.2717 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1895 -1.1213 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6838 2.3542 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7707 1.6010 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 0.2996 -2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1777 1.9174 -3.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2729 0.2985 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0558 2.4408 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2993 1.0868 3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4667 1.3273 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4547 -2.5349 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1326 2.7901 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 -0.4727 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4351 -3.2221 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3149 3.9544 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3132 -4.1817 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8160 -2.4833 -2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 11 1 0 0 0 0
4 35 1 0 0 0 0
5 12 1 0 0 0 0
5 36 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 26 1 0 0 0 0
8 44 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(Z)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid
4.2 InChI
InChI=1S/C17H18O9/c18-7-11-13(21)14(22)15(23)17(25-11)26-16-8(2-4-12(19)20)1-3-10-9(16)5-6-24-10/h1-6,11,13-15,17-18,21-23H,7H2,(H,19,20)/b4-2-/t11-,13-,14+,15-,17+/m1/s1
4.3 InChIKey
CAMYXILYLXYDFE-MIVOEOINSA-N
4.4 Canonical SMILES
C1=CC2=C(C=CO2)C(=C1C=CC(=O)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 Isomeric SMILES
C1=CC2=C(C=CO2)C(=C1/C=C\C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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)
