3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-2.1627 -1.0381 0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4876 -1.8358 0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 0.3369 0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3073 -0.1634 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 1.3138 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9081 -0.4972 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 0.8734 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1599 -0.4252 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0768 -0.6017 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7650 1.8062 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6659 1.3339 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1534 -1.4006 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 0.4296 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 -0.9370 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0901 0.9356 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4366 2.2224 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 -2.3528 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8422 2.0038 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4054 -1.4901 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6106 -0.1592 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0962 0.1435 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4671 -0.4639 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3208 -1.6697 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0094 -0.0409 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5767 2.8708 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 2.4041 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0456 -2.4675 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2949 3.0773 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8239 2.3318 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4822 2.1786 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 -1.5451 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2546 -2.9348 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 -3.0124 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 2 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 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 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanone
4.2 InChI
InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3
4.3 InChIKey
WXVLCNREBFDEKS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC
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)
