3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
-0.4199 1.0810 0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 -2.3644 0.6513 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 -1.0520 0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9801 -0.1999 -0.3006 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4270 -1.2909 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7345 -0.0527 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4872 -0.1062 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 -1.3388 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9505 1.0903 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1279 0.0306 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5640 2.3263 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 -0.8695 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0650 0.7435 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7351 1.2660 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 2.4120 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6855 -0.7829 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 0.8298 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2638 0.0666 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2840 -1.7888 -0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7246 -0.4084 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 -2.2682 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 -1.0932 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9659 3.2244 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8585 -1.5364 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4570 1.3387 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 1.3466 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 3.3726 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 -1.3776 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9039 1.4889 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3448 0.1332 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9883 -1.2127 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3982 -2.0367 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7693 -2.7180 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 8 2 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
9 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChI
InChI=1S/C16H14O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3
4.3 InChIKey
YLLFUILNISGLHO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1C(=O)CC(O2)C3=CC=CC=C3
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)
