3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-1.4185 -0.7720 -0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6701 -2.3114 -0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0800 0.8788 2.3915 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 -3.7383 1.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1396 1.6632 1.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 1.6599 2.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6952 -0.8592 -2.6779 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 -0.8639 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 -0.6257 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5785 -0.3530 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7394 -0.1408 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0360 0.1615 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2434 0.4672 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 -0.3615 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3990 -1.8341 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1556 -2.0725 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9494 0.4535 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4566 -2.5574 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3535 0.9264 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7993 1.1522 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5853 0.8547 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5493 -0.8086 -1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8271 2.4937 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 -0.4241 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 0.4058 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6136 3.4242 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 3.1815 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4601 0.8023 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7533 -0.4975 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5208 0.6403 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 -2.6430 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4036 0.7108 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1489 -1.4550 -2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4514 0.7065 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1941 2.8754 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3141 4.0142 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9434 4.1072 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1213 2.6548 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7131 4.1721 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 3.3200 -2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2915 -1.5910 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8020 0.5046 2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7298 -3.9203 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4806 1.9077 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5886 -0.4980 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 41 1 0 0 0 0
3 17 1 0 0 0 0
3 42 1 0 0 0 0
4 18 1 0 0 0 0
4 43 1 0 0 0 0
5 21 1 0 0 0 0
5 44 1 0 0 0 0
6 19 2 0 0 0 0
7 24 1 0 0 0 0
7 45 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 17 2 0 0 0 0
11 28 1 0 0 0 0
12 20 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 21 2 0 0 0 0
14 22 2 0 0 0 0
15 18 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 33 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
25 34 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxychromen-4-one
4.2 InChI
InChI=1S/C20H18O7/c1-9(2)3-4-10-5-11(6-14(23)17(10)24)20-19(26)18(25)16-13(22)7-12(21)8-15(16)27-20/h3,5-8,21-24,26H,4H2,1-2H3
4.3 InChIKey
WOMWVGHYSNATOB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)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)
