3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
3.4754 0.6080 0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 0.5210 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 -3.5331 0.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 -3.5358 -0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7256 2.8444 1.3783 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 2.0460 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0576 0.6218 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2742 -0.0331 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1179 -0.1418 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 2.7338 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0624 -1.5340 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0498 2.0751 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4819 2.3701 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1209 2.5450 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3203 -1.4264 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 -2.1800 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4726 -0.2113 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6854 0.6335 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3038 -2.3160 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5390 -1.5465 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1444 1.3267 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3539 2.2161 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1310 -4.0837 1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 3.8182 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1227 2.6081 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4555 1.8901 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 3.4482 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0946 1.9820 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0883 2.0681 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4719 2.2837 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2662 3.6309 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 -1.9242 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4590 1.3788 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5066 0.0235 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4719 -2.0905 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3931 0.5867 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3344 1.9351 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1204 2.9936 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2030 1.6273 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 -3.8713 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2531 -3.6859 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0224 -5.1677 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4976 3.4038 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 19 2 0 0 0 0
5 22 1 0 0 0 0
5 43 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 15 2 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 16 2 0 0 0 0
11 19 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
4.2 InChI
InChI=1S/C18H20O5/c1-18(2)7-6-12-14(23-18)10-15(21-3)16-13(20)9-11(5-4-8-19)22-17(12)16/h6-7,9-10,19H,4-5,8H2,1-3H3
4.3 InChIKey
YMUXHGHBMNSFNG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C=C(O3)CCCO)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)
