3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-1.5035 -0.8001 0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 -3.5828 -0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8088 2.5348 0.8673 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3055 0.1700 -1.6343 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3759 1.8762 -1.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7164 0.1878 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0955 0.0215 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1418 -0.9055 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5364 0.4387 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0454 0.4491 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2152 0.3333 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0780 1.1425 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 1.5152 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3252 1.5734 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 -1.2492 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 -2.1749 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7536 -2.3451 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7308 0.2824 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1198 2.0382 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1332 3.1534 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3303 -4.6586 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8366 -0.4026 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8846 1.3457 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9366 1.1833 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 -0.5621 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0921 0.7360 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 1.7378 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7816 2.5362 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6808 -1.4028 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3382 -2.9877 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0408 -0.5834 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1114 1.1936 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1390 2.7331 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0595 3.7335 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9354 3.8136 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2703 0.1397 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9070 -5.5673 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 -4.5210 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7989 -4.8211 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 13 2 0 0 0 0
4 18 1 0 0 0 0
4 36 1 0 0 0 0
5 19 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
11 18 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 19 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(3-hydroxypropyl)-7-methoxy-5-(2-oxopropyl)chromen-4-one
4.2 InChI
InChI=1S/C16H18O5/c1-10(18)6-11-7-13(20-2)9-15-16(11)14(19)8-12(21-15)4-3-5-17/h7-9,17H,3-6H2,1-2H3
4.3 InChIKey
PZHWUCHRVNGHJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CC1=C2C(=CC(=C1)OC)OC(=CC2=O)CCCO
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)
