3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-0.1918 -0.2903 1.4363 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3165 3.4898 0.8014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9114 -1.8349 2.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0627 -2.3112 -0.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0824 -0.4079 -0.8218 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2308 -0.8904 -2.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0700 1.3883 -0.3081 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8255 0.8803 0.8472 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3691 0.8232 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1343 -0.1433 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0387 2.9020 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2272 0.5332 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6562 1.0775 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7072 0.3467 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 -0.8877 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4582 -0.6309 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1073 0.5995 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 -0.7421 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 1.4881 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5006 -0.2804 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8014 -1.0624 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5347 1.1680 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8149 -0.1073 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9446 -0.0554 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 -3.1634 2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 -2.5136 -2.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0596 0.6248 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1951 0.9139 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8970 1.6033 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 3.2383 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 3.2497 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8407 1.8179 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 -1.1986 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2264 1.6582 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7997 0.4261 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7271 -1.4947 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 2.4851 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3589 -1.3415 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8335 -0.0859 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2838 4.4540 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 1.9595 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6366 -0.3140 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1210 0.9856 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4805 -3.7998 3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7684 -3.1844 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5235 -3.5496 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6332 -0.6320 -3.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1601 -3.5537 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5868 -1.8611 -2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8739 -2.3293 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0076 0.2123 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2174 0.9183 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8202 1.4793 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 40 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[(2S,3R)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
4.2 InChI
InChI=1S/C21H26O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h6-7,9-11,16,20,22-23H,4-5,8,12H2,1-3H3/t16-,20+/m0/s1
4.3 InChIKey
UVPCDEDIFJYIPT-OXJNMPFZSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)OC)CO)OC
4.5 Isomeric SMILES
COC1=C(C=C(C=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)CCCO)OC)CO)OC
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)
