3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-1.1361 1.0919 -0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4858 -2.0491 -0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8506 2.6103 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6708 -0.4851 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2545 -1.5270 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2180 0.8088 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 1.7971 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 -0.7950 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9561 -2.3042 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3973 1.4779 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 0.1838 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5233 3.1256 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2808 -2.4318 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7606 3.3857 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6742 2.3559 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9140 -3.2254 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2632 -1.7418 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8627 -2.2776 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9268 -1.0811 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 -2.2516 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2937 -2.8331 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0831 2.2260 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9132 0.0133 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1776 3.8980 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1701 4.3749 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1607 -3.7173 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5099 -2.5733 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5660 -4.0022 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8449 -0.9806 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7733 -2.4831 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 -1.2301 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0733 -3.3248 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0757 -2.1497 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5172 -1.6689 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
9 21 1 0 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
4.2 InChI
InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
4.3 InChIKey
MBRLOUHOWLUMFF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)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)
