3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
0.8829 -0.9477 0.9694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3739 2.5163 0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2837 2.4213 1.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8477 -3.0777 -0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9885 -2.2307 0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8826 -0.2186 -0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2865 1.3313 0.2069 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7626 1.6614 -0.0646 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4296 0.8594 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2239 0.2737 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 0.3978 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 -0.8094 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8808 0.5692 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 0.4207 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8652 -1.9753 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 -0.7081 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8206 1.5813 -0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5887 -0.7432 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1075 -1.9406 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6486 2.7556 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6136 -0.9777 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1677 1.3118 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5642 0.0324 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0129 -2.5033 1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8382 2.2680 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0461 -0.0267 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3657 1.6367 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6894 0.6603 2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8000 0.0469 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2543 3.2014 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2068 1.3189 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4903 -2.9129 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 -1.5046 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5254 2.5813 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5494 -0.7055 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8410 3.1445 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3209 1.9467 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8713 3.5788 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 2.1027 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6766 -2.8706 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9838 -1.1606 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3629 -3.5292 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6985 -1.8241 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0073 -2.4142 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 30 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 19 1 0 0 0 0
4 40 1 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 23 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 22 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,4S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol
4.2 InChI
InChI=1S/C18H20O6/c1-22-16-7-11(3-6-14(16)20)9-18(21)10-24-15-8-12(19)4-5-13(15)17(18)23-2/h3-8,17,19-21H,9-10H2,1-2H3/t17-,18+/m0/s1
4.3 InChIKey
YKESZSLDFNFOLO-ZWKOTPCHSA-N
4.4 Canonical SMILES
CO[C@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC(=C(C=C3)O)OC)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)
