3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-0.9324 -1.1000 -0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 3.4042 -0.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 -3.3236 -0.9043 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0618 -0.8932 1.8904 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7351 0.8912 0.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8423 2.3369 0.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1935 0.1322 1.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 1.1941 -0.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3546 0.2813 -1.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8061 0.2900 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4030 -0.9994 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1519 2.5359 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7905 0.4406 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1223 0.5508 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2799 -2.0673 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 -0.5117 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2755 -0.3069 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 -1.8127 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6302 1.3363 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 -0.1588 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9548 1.4846 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4397 0.7369 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4222 -0.2703 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -4.3594 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 0.9314 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1391 -1.7858 2.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4636 1.0426 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7033 1.3402 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2920 0.4684 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1046 3.0030 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4584 2.4424 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4023 1.5589 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5813 -0.9777 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3639 -2.5954 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2655 1.9236 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6330 4.2527 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5981 2.1859 -1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9891 -1.1489 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3498 -5.2938 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2597 -4.4902 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 -4.1934 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5399 1.8416 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1628 1.5515 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6761 -2.2899 3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 -1.2471 2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8033 -2.5667 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7856 2.4661 0.8624 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 36 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 26 1 0 0 0 0
5 22 1 0 0 0 0
5 43 1 0 0 0 0
6 27 1 0 0 0 0
6 47 1 0 0 0 0
7 27 2 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 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 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 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 37 1 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 27 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
26 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
4.2 InChI
InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1
4.3 InChIKey
FHYQIQMSODIFCP-WARYXCEBSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC(=O)O
4.5 Isomeric SMILES
COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=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)
