3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-3.5403 0.2833 -0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2325 0.3527 0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 -3.7438 -0.5222 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 -3.6619 -0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5608 3.0124 -1.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6545 1.7056 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1283 0.3757 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3126 -0.3122 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 -0.3420 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3681 2.4293 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0869 -1.7219 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1863 1.8146 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2622 2.2820 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6343 1.8942 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2956 -1.6930 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4320 -0.3341 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0977 -2.4010 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6040 0.5418 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3610 -2.4557 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 -1.6536 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 1.3544 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2080 2.2729 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 3.5030 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2854 2.3723 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4558 3.3571 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5955 2.1177 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2058 1.7803 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 1.4489 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8447 2.9520 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5842 1.3857 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2225 -2.2174 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3385 1.2123 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 -0.0614 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5143 -2.1616 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3291 0.6900 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2084 1.9585 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9343 2.9783 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0797 1.6951 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 -4.1302 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3054 3.5882 -0.9202 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 16 1 0 0 0 0
3 17 1 0 0 0 0
3 39 1 0 0 0 0
4 19 2 0 0 0 0
5 22 1 0 0 0 0
5 40 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 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-hydroxy-2-(3-hydroxypropyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
4.2 InChI
InChI=1S/C17H18O5/c1-17(2)6-5-11-14(22-17)9-13(20)15-12(19)8-10(4-3-7-18)21-16(11)15/h5-6,8-9,18,20H,3-4,7H2,1-2H3
4.3 InChIKey
LSTSJVTZHUDXHI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)CCCO)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)
