3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
2.6845 1.1649 -1.6496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4651 -0.5919 -1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6117 2.3551 0.8093 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9870 -0.5111 1.6606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2490 -1.6458 2.2577 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8633 -0.8925 -0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6762 1.2658 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0496 0.8667 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7284 0.9090 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 0.5066 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1724 0.0530 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 -0.2318 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 0.0119 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3263 1.9875 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9584 2.3880 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 0.3585 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 2.7482 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3774 1.4016 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6040 -1.0597 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 -1.0461 1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7588 0.1377 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1025 -2.2660 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0401 -1.2648 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5641 -0.6745 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5142 -3.3329 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2983 -2.6373 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0401 0.6899 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8898 -0.3182 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1558 2.9920 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4895 3.6224 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9244 2.0659 -2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 -0.8464 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1691 0.5964 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 -1.8983 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1907 -1.2327 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3366 -3.0231 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5808 -3.5563 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9441 -4.2506 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2897 -1.7873 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5233 -3.3441 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2727 -3.1214 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2015 1.5865 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3234 -1.4075 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2711 -1.4765 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 13 2 0 0 0 0
5 20 1 0 0 0 0
5 43 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 13 1 0 0 0 0
9 18 2 0 0 0 0
11 19 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 20 2 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 21 2 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 33 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 34 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one
4.2 InChI
InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3
4.3 InChIKey
KCUZCRLRQVRBBV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C
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)
