3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-0.5871 -0.4426 -1.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0174 2.2636 -0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2143 0.7761 1.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 3.5865 -0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3556 -2.2912 0.9020 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0369 3.2718 -0.9159 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6013 -2.5005 1.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6405 -2.1573 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 -3.7085 -0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5828 -0.1140 -0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 1.1817 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 -1.1177 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 1.4927 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1091 1.0409 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 -0.2329 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -0.8187 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0216 0.4841 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2762 1.1845 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 -1.3571 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 2.2682 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3794 2.8928 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2601 -2.5094 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0173 0.0596 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6075 -1.2098 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7701 2.5115 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7509 -1.8637 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 -2.6907 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4719 3.4331 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0428 2.9143 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1735 -3.0618 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 -3.0695 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6859 -2.5043 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9216 0.1610 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9568 3.1083 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2564 3.0622 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5093 2.3965 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5157 -2.7600 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7666 -0.0179 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1882 4.4894 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0222 -3.1000 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2760 -3.2013 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 38 1 0 0 0 0
4 21 1 0 0 0 0
4 39 1 0 0 0 0
5 24 1 0 0 0 0
5 40 1 0 0 0 0
6 20 2 0 0 0 0
7 26 1 0 0 0 0
7 41 1 0 0 0 0
8 26 2 0 0 0 0
9 27 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
13 21 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
18 23 2 0 0 0 0
18 25 1 0 0 0 0
19 24 2 0 0 0 0
19 27 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
23 24 1 0 0 0 0
23 33 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
27 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
4.2 InChI
InChI=1S/C18H14O9/c1-6-3-10(21)8(4-19)15-11(6)18(25)27-16-9(5-20)13(22)12(17(23)24)7(2)14(16)26-15/h3-4,20-22H,5H2,1-2H3,(H,23,24)
4.3 InChIKey
VOXMONAUSQZPTP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3CO)O)C(=O)O)C)C=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)
