3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
2.5647 -0.5697 -0.8403 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 1.8107 0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2331 3.2476 2.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6981 -0.9244 -0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9920 -1.8737 1.5055 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7692 -1.0838 -0.4797 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5295 2.7141 -0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8582 1.5510 0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8291 -3.1853 0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3671 0.6108 -0.6609 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9103 1.3684 0.5967 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8095 0.1564 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7378 2.6211 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 0.8249 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 -0.3330 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 1.0227 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2467 -0.6586 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5217 0.0456 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7012 0.5533 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3457 -1.3162 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0300 -1.1252 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9786 0.2487 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5766 -1.0770 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0308 0.1349 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4685 -0.6803 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5268 1.4739 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0607 -0.8415 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7505 0.3696 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9898 1.6166 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1397 0.3939 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7584 -2.0384 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1461 -2.0184 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8350 -0.8049 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0179 -2.2339 2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2104 1.2410 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 0.7243 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6478 3.3385 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7967 2.4001 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9898 1.9322 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5110 -0.9472 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3748 1.1887 -2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7207 -2.2260 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6970 -1.8999 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7152 0.4513 -2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3427 2.6268 2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9641 2.3884 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2241 -2.9850 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9167 -0.7880 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2363 -0.7136 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5222 -2.8646 3.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2134 -2.8370 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6400 -1.3568 3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2725 2.3141 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7776 -2.9869 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 45 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 34 1 0 0 0 0
6 25 1 0 0 0 0
6 49 1 0 0 0 0
7 29 2 0 0 0 0
8 30 1 0 0 0 0
8 53 1 0 0 0 0
9 32 1 0 0 0 0
9 54 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 23 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 24 2 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 31 2 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 47 1 0 0 0 0
32 33 2 0 0 0 0
33 48 1 0 0 0 0
34 50 1 0 0 0 0
34 51 1 0 0 0 0
34 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
4.2 InChI
InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-10,23,25-29H,11H2,1H3
4.3 InChIKey
NMICSFNNFDNGEL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)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)
