3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-2.1151 0.6098 0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1667 -0.4765 0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2501 -0.9716 -2.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2907 1.3055 -0.9438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3078 -0.8654 -2.5006 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 2.5619 2.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 2.0449 1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1184 3.0533 0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5365 -3.2796 0.8244 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6590 -2.9352 1.6604 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4279 -0.0021 -1.7371 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1854 0.5150 -0.5141 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1017 -0.6473 -1.3347 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2709 1.3635 0.3725 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3140 0.2498 -0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9709 1.7937 1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0529 0.0694 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9608 -0.6461 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3652 1.3393 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 -2.0028 -1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2180 -0.1140 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6217 1.8420 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5533 1.1615 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 -3.1220 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6798 2.0208 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 3.1520 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8865 -3.0952 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5562 1.8512 2.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 -3.2808 2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4867 -3.4949 2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 0.8011 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 -0.3318 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 -1.6309 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9421 2.2704 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 1.1634 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2605 0.9222 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8572 2.4004 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3957 -1.7086 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9415 2.0671 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1329 -0.0023 -2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9164 -2.0785 -2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5273 -2.1703 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5287 2.8195 3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9231 -0.6706 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0150 -4.1033 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3700 -3.0374 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6067 1.8378 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8923 4.0695 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1790 2.5064 2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3197 0.8139 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 2.1134 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4769 -4.0879 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2277 -2.3193 2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 -2.6995 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 -4.4397 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9212 -3.5089 3.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 38 1 0 0 0 0
4 12 1 0 0 0 0
4 39 1 0 0 0 0
5 13 1 0 0 0 0
5 40 1 0 0 0 0
6 16 1 0 0 0 0
6 43 1 0 0 0 0
7 19 1 0 0 0 0
7 28 1 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 29 1 0 0 0 0
10 27 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
20 24 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 44 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl 3-[7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate
4.2 InChI
InChI=1S/C20H26O10/c1-3-27-13(22)5-4-10-8-11-6-7-28-17(11)19(26-2)18(10)30-20-16(25)15(24)14(23)12(9-21)29-20/h6-8,12,14-16,20-21,23-25H,3-5,9H2,1-2H3/t12-,14-,15+,16-,20+/m1/s1
4.3 InChIKey
JBZOSIMGQSCTJQ-CTXHMNPMSA-N
4.4 Canonical SMILES
CCOC(=O)CCC1=C(C(=C2C(=C1)C=CO2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
4.5 Isomeric SMILES
-
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)
