3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
0.0677 2.4422 0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7674 -1.6172 -1.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6011 2.0320 -0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7634 -1.2880 -0.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8300 -0.7194 2.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0300 -1.0088 0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7998 0.3842 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 0.1948 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9018 -0.3577 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9767 1.6691 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3685 -0.5894 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6640 0.6889 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5620 -0.1756 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3577 1.4807 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2562 2.2196 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 0.2367 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 1.9020 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9781 -1.4243 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5953 -0.4480 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2385 -1.3813 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8753 0.5001 -0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9259 -0.8662 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2059 0.0819 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 -0.6012 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2323 -0.4038 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7822 -2.2468 1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7962 -0.7044 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 -1.2813 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0712 0.0682 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3957 3.2213 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 2.6126 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3061 -2.1579 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4809 1.0307 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 -1.9063 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3363 -1.3985 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7748 0.3204 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2843 1.3472 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9796 0.0001 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2021 -0.8989 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3761 0.4305 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0159 -2.9202 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1456 -1.6282 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6091 -2.8619 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9217 -0.4015 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8980 0.3767 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3955 -1.2053 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8036 -1.1012 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 14 1 0 0 0 0
3 37 1 0 0 0 0
4 13 2 0 0 0 0
5 19 1 0 0 0 0
5 44 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
10 15 1 0 0 0 0
11 18 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
14 15 2 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
4.2 InChI
InChI=1S/C21H20O6/c1-11(2)4-6-14-17(23)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(26-3)8-16(13)22/h4-5,7-10,22-24H,6H2,1-3H3
4.3 InChIKey
STFVTZQCNYBLNE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)OC)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)
