3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
0.4037 -0.5111 0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 -2.1714 0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3656 2.5160 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8962 3.3323 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7078 -0.9891 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9412 -0.2406 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4536 1.0497 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8082 -1.3248 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6984 0.1798 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1871 -1.1129 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8333 1.2662 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 2.1747 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 0.5461 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2675 -2.7130 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 1.8311 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1784 0.3979 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7105 0.1443 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6817 1.0134 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0897 -1.1080 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0235 0.6328 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4316 -1.4887 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4724 -2.8064 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3986 -0.6182 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3438 -2.7261 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9604 -3.3809 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0588 -3.1313 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 2.6543 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5649 0.4090 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7053 -0.3780 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4397 1.3455 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4279 1.9870 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3582 -1.8030 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6673 3.1814 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7669 1.3179 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7180 -2.4638 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0233 -2.1052 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1408 -3.6281 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 -3.2182 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2363 -0.2668 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 12 2 0 0 0 0
5 23 1 0 0 0 0
5 39 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethylchromen-4-one
4.2 InChI
InChI=1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-4-6-12(19)7-5-11)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3
4.3 InChIKey
QJSQOGJCHBXLAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C(=C1OC)C)OC(=CC2=O)C3=CC=C(C=C3)O)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)
