3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-0.3627 -0.5064 -1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 2.1855 -0.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 0.3725 0.9253 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2673 -1.4330 1.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2767 3.3958 -1.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5790 -3.1635 -1.8190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6329 -3.4085 0.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 -3.2499 0.6288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 1.3404 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 -0.2503 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 1.0429 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4079 -0.0241 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 1.2712 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7369 1.7635 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 -1.3371 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 -0.9628 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4001 0.1839 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 2.3763 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 -1.1183 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 0.8250 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3927 -0.5368 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1018 2.6640 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0281 3.2060 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 -2.7094 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0936 -2.3912 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7334 0.4640 2.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5769 -1.9610 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4723 1.1442 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1931 2.7099 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8323 3.3060 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 3.0882 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1268 3.7421 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4622 3.6855 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7481 3.3228 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5875 -2.6829 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0623 -2.3359 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1239 1.2908 2.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7778 0.6510 2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4183 -0.4761 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 -4.0872 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 36 1 0 0 0 0
5 18 2 0 0 0 0
6 24 1 0 0 0 0
6 40 1 0 0 0 0
7 24 2 0 0 0 0
8 25 2 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 22 1 0 0 0 0
14 20 2 0 0 0 0
14 23 1 0 0 0 0
15 19 2 0 0 0 0
15 24 1 0 0 0 0
16 21 2 0 0 0 0
16 25 1 0 0 0 0
17 19 1 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
25 35 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
4.2 InChI
InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)
4.3 InChIKey
FUCWJKJZOHOLEO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)OC)C(=O)O)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)
