3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-0.3996 -0.8137 0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2668 -3.5716 -0.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4248 0.1228 -0.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9168 2.5369 0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 1.8871 -1.9117 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4209 0.0885 0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 0.1891 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3826 0.4117 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1494 0.0319 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9378 -0.9100 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9163 0.4321 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 0.3009 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 1.5128 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1298 1.1596 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 1.5612 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6397 -1.2355 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4312 -2.1761 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7829 -2.3371 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7037 0.2399 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0219 2.0547 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0229 3.1767 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3369 -4.6537 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7860 0.0563 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4098 -0.0648 -2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6004 -0.4311 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 1.3167 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0181 1.1525 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9318 -0.5925 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0684 1.7543 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1531 0.7600 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6304 2.5211 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 -1.3819 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 -2.9937 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9186 -0.6279 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0150 1.1523 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0333 2.7632 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8379 3.7558 -2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9209 3.8361 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9204 -4.8191 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 -4.5212 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8923 -5.5586 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1587 0.8117 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4974 -0.1164 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0626 -0.9795 -2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 13 2 0 0 0 0
5 20 2 0 0 0 0
6 23 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 17 2 0 0 0 0
11 15 2 0 0 0 0
12 19 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
14 20 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[7-methoxy-4-oxo-5-(2-oxopropyl)chromen-2-yl]propyl acetate
4.2 InChI
InChI=1S/C18H20O6/c1-11(19)7-13-8-15(22-3)10-17-18(13)16(21)9-14(24-17)5-4-6-23-12(2)20/h8-10H,4-7H2,1-3H3
4.3 InChIKey
LUVCIHKKQCPFQB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CC1=C2C(=CC(=C1)OC)OC(=CC2=O)CCCOC(=O)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)
