3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
1.2751 1.9938 0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3378 -1.6928 0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7466 -0.2761 -1.7094 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9853 -2.7871 0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6102 0.1261 -0.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2254 -0.1263 -0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6871 0.6991 0.7711 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0917 1.7093 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1645 0.4737 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1230 -0.5825 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 -0.4137 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0567 0.8676 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6205 -0.0037 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0733 0.7489 1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 -1.5165 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4221 1.0495 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2802 -0.0503 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7778 -1.3307 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9853 -0.2055 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4377 0.5470 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8938 0.0698 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 -0.7604 -2.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 1.4608 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5340 1.0739 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 1.3981 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6366 2.6587 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7348 1.1212 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7554 2.0671 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4515 -2.1843 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3985 -0.5738 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1408 0.7634 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0196 -2.8093 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9539 -0.0187 -3.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7914 -1.7294 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4622 -0.9236 -3.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3654 -0.4586 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1385 1.4152 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8948 2.0983 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6133 1.8816 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 21 1 0 0 0 0
6 36 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
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
4.2 InChI
InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3
4.3 InChIKey
RYYWWFXWFMYKJM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OCC(C2=O)C3=C(C=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)
