3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
0.0394 -0.6862 0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6242 -1.4644 -0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 2.3393 0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 3.3516 0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3048 -0.1538 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5448 1.2240 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 -1.0242 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6878 -0.4778 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0435 0.1722 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3922 2.1377 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9513 1.5118 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 1.7374 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 0.8871 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 -0.5322 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5934 -2.4303 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9517 -2.6426 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9640 -0.7962 -1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 -0.9364 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1887 -1.4635 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 -1.6037 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7877 -1.8672 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4583 2.7173 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0241 2.8085 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 1.2725 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 -3.1939 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5668 -3.5277 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 -0.4996 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4617 -0.7388 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6745 -1.6711 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6285 -1.9185 2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 -2.3875 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 3.3026 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7334 1.8639 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3419 3.3560 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 10 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
12 13 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-methoxy-2-phenylfuro[2,3-h]chromen-4-one
4.2 InChI
InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3
4.3 InChIKey
LKPQNZRGGNOPPU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC=CC=C4
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)
