3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 51 0 0 0 0 0 0 0999 V2000
-0.0003 1.8546 1.7457 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -1.9017 0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0011 4.1200 2.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7053 -2.2094 0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7054 -2.2084 0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8969 -1.8213 -1.7374 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 -1.8233 -1.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 0.9917 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 1.9969 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 0.1474 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2587 0.1476 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 3.2753 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 -1.2329 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1808 -1.2326 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 3.1914 1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 1.8108 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5259 0.7177 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5260 0.7183 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 4.4107 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3357 -2.0219 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 -2.0212 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6780 -0.0708 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6780 -0.0698 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 2.9403 -2.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5828 -1.4405 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5831 -1.4395 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 4.2316 -2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3015 -2.3346 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3025 -2.3337 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5255 -3.1967 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5264 -3.1960 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8162 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6310 1.7863 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 1.7868 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 5.4056 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2605 -3.0928 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 -3.0921 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6463 0.3932 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6462 0.3943 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 2.8194 -3.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 5.0971 -2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2496 -4.1927 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9773 -3.2917 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2523 -2.7352 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2486 -2.7398 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9850 -3.2817 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2486 -4.1949 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 15 2 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
5 26 1 0 0 0 0
5 29 1 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
16 24 1 0 0 0 0
16 32 1 0 0 0 0
17 22 2 0 0 0 0
17 33 1 0 0 0 0
18 23 2 0 0 0 0
18 34 1 0 0 0 0
19 27 1 0 0 0 0
19 35 1 0 0 0 0
20 25 2 0 0 0 0
20 36 1 0 0 0 0
21 26 2 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 26 1 0 0 0 0
23 39 1 0 0 0 0
24 27 2 0 0 0 0
24 40 1 0 0 0 0
27 41 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 42 1 0 0 0 0
30 43 1 0 0 0 0
30 44 1 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
4.2 InChI
InChI=1S/C24H16O7/c1-13(25)28-15-7-9-19-21(11-15)30-22-12-16(29-14(2)26)8-10-20(22)24(19)18-6-4-3-5-17(18)23(27)31-24/h3-12H,1-2H3
4.3 InChIKey
CHADEQDQBURGHL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=CC=CC=C5C(=O)O3
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)
