3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
0.0303 0.6609 1.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3809 -3.0931 -0.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2891 2.2008 1.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5427 -0.7679 1.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 1.8211 -2.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9913 0.8708 -0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3948 0.3443 -0.9643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 -1.2207 -0.4279 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7030 -0.5306 0.7143 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4361 -0.6866 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 0.3979 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0406 -2.7371 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 -0.1570 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6740 -1.0683 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 1.1382 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 -0.3428 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 0.6683 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 -0.6378 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 0.7542 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 -0.2934 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 1.0127 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7185 0.5319 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 -0.7214 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0750 3.4801 1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2973 -0.3890 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6268 -0.8153 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2292 -1.6052 2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9997 1.1852 -3.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2198 -0.8493 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7254 -1.1778 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 -3.1480 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 -3.2101 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -1.9060 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 1.0632 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9634 -1.2755 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5286 1.3479 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 -2.7546 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1265 -1.3350 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 4.2224 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1465 3.4810 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9204 3.7476 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3362 0.1934 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6056 0.4469 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1635 -1.4181 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5346 -1.4012 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6523 -1.0681 3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7409 -2.5327 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1785 -1.8907 3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1588 1.9601 -4.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8693 0.5206 -3.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0983 0.6216 -3.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5433 0.8197 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 22 1 0 0 0 0
6 43 1 0 0 0 0
7 26 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
17 21 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol
4.2 InChI
InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+/t15-,20+/m1/s1
4.3 InChIKey
SGRRPSBKBJVKJE-SQBHOSFOSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)O)OC)C=CCO
4.5 Isomeric SMILES
COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)O)OC)/C=C/CO
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)
