3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 43 0 1 0 0 0 0 0999 V2000
1.1135 -0.1221 1.7467 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0035 2.2106 2.1619 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 1.8676 -1.7807 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 -2.5449 -0.3915 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4614 -0.8343 -0.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5611 1.1228 -2.7335 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2086 -1.7165 -0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4662 1.2682 0.5089 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5935 2.3817 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 0.2974 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5754 1.2779 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 1.0332 1.8275 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5096 1.3026 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 -1.0304 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9136 1.0030 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7690 0.5502 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2365 -1.3113 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9854 -0.1265 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2135 -0.3269 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 0.4803 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1377 -0.8998 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -2.2345 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8731 -0.2779 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0822 -0.9704 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3590 -2.3999 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 3.1531 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6952 2.8899 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4477 0.8538 2.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1296 -1.7936 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6719 1.7731 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0627 2.2454 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 -1.4177 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7074 -2.8071 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5260 -2.5425 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -0.3359 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7845 1.7021 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4297 -1.6990 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5714 -3.1468 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3090 -2.9427 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 31 1 0 0 0 0
3 13 2 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
6 20 1 0 0 0 0
6 36 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 19 2 0 0 0 0
18 21 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 24 2 0 0 0 0
23 35 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,5-dihydroxy-7-methoxyspiro[2H-chromene-3,4'-9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,6-triene]-4-one
4.2 InChI
InChI=1S/C18H14O7/c1-22-9-3-11(19)15-14(4-9)25-17(21)18(16(15)20)6-8-2-12-13(5-10(8)18)24-7-23-12/h2-5,17,19,21H,6-7H2,1H3
4.3 InChIKey
HQNATRVFSYNBMS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(C3(C2=O)CC4=CC5=C(C=C34)OCO5)O)O
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)
