3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-3.9403 -0.9764 0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 1.6930 0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2263 0.0798 -1.5477 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0823 -2.2937 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 0.1946 -0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8228 2.8533 -0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8934 -2.3582 1.1469 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8405 -2.4966 -1.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2192 0.2458 -0.1277 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1592 1.2964 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7656 0.7362 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5642 -0.5906 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6936 -1.5752 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1742 -1.0981 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8880 -0.0784 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6042 0.7214 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5332 1.2689 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 -0.4510 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 2.2525 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2198 0.5348 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 1.8837 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 -1.8424 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3180 1.6491 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2380 2.1593 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 -2.0657 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4873 -2.3543 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8844 1.6516 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3642 -0.0276 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6507 0.8713 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0978 -0.2601 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2410 3.3021 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0692 1.0110 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3930 3.7249 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1901 -3.2924 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 14 2 0 0 0 0
5 20 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 33 1 0 0 0 0
7 22 1 0 0 0 0
7 34 1 0 0 0 0
8 22 2 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid
4.2 InChI
InChI=1S/C14H12O8/c1-14(20)3-8-5(4-21-14)11(16)9-7(22-8)2-6(15)12(17)10(9)13(18)19/h2,15,17,20H,3-4H2,1H3,(H,18,19)
4.3 InChIKey
FCYKAQOGGFGCMD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC2=C(CO1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)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)