3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
1.6304 2.5843 -0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2494 -1.3034 -0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4236 -1.5171 0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5294 -3.2020 -0.4331 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0784 0.6884 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3264 1.2691 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 -0.6829 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4495 0.5739 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 1.4640 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0953 -1.4324 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 -0.8074 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4913 1.5358 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9198 2.0409 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 -2.8551 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 2.7354 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 1.7831 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 -3.4292 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 -2.6616 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9576 2.3965 1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0116 0.8198 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 2.3162 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6775 0.8758 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5159 1.3745 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 2.7569 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7366 -3.4799 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3343 3.7371 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4122 -4.4913 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1462 -2.3079 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 3.0982 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8305 2.9455 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 1.6206 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 0.2619 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4725 0.0711 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8163 1.3587 -0.9030 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 7 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
3 28 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
12 15 2 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
14 17 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-hydroxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one
4.2 InChI
InChI=1S/C16H14O4/c1-9(2)3-4-12-15-11(7-8-19-15)14(18)10-5-6-13(17)20-16(10)12/h3,5-8,18H,4H2,1-2H3
4.3 InChIKey
JLCROWZWGSUEMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C3=C1OC=C3)O)C=CC(=O)O2)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)
