3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-2.9258 -0.4383 -0.6415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 -0.5291 1.7361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9956 1.7173 1.6466 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 3.5785 0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2341 2.4220 -0.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1230 -1.6531 -1.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0711 -0.1265 0.4644 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7543 1.3747 0.4873 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0418 2.2017 0.5076 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9862 1.7585 -0.6115 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1853 0.2387 -0.5968 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8653 -1.0053 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9415 -2.0103 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1853 -1.8480 2.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9944 -0.2457 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 -0.9482 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 -2.9862 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 -1.9205 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 -2.9339 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 -1.8864 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 -0.8572 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2032 0.4871 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 -1.2534 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1706 1.4351 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5469 -0.3055 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3425 1.0386 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3753 2.0528 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1522 2.6424 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 1.6659 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5307 2.1460 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5862 2.0814 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7177 -0.0749 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 -1.8720 3.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 -2.5821 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4787 -0.0120 -2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9931 0.2011 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2332 -0.1749 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1425 1.2547 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 -3.7725 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2712 3.6597 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6135 2.1167 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 -3.6912 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8212 -2.8792 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9984 -1.6880 -2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6373 -1.9402 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 0.8134 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7497 -2.2970 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9999 2.4792 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4544 -0.6266 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3796 2.8614 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3748 1.6025 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1788 3.1400 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9282 3.3805 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1871 1.8646 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 38 1 0 0 0 0
4 9 1 0 0 0 0
4 40 1 0 0 0 0
5 10 1 0 0 0 0
5 41 1 0 0 0 0
6 15 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
4.2 InChI
InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
4.3 InChIKey
VWVKUNOPTJGDOB-BDHVOXNPSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)CC2=CC3=C(COC34C(C(C(C(O4)CO)O)O)O)C=C2
4.5 Isomeric SMILES
CCC1=CC=C(C=C1)CC2=CC3=C(CO[C@@]34[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C2
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)
