3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
-0.0007 0.8389 2.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 -2.2047 -0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 2.8287 3.7415 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7050 -2.6247 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7067 -2.6233 0.1263 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 2.5125 -3.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0034 4.7662 -3.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8976 -1.5170 -1.9260 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8970 -1.5137 -1.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 0.4043 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.7132 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 -0.4050 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2592 -0.4045 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.7520 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1799 -1.6405 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1815 -1.6402 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 2.2032 2.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 1.9810 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5254 0.0658 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5264 0.0667 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 4.0816 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 -2.3820 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3369 -2.3818 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 3.3160 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6774 -0.6774 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6787 -0.6764 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0010 4.3593 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5823 -1.9006 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5840 -1.9000 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 3.6290 -2.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3029 -2.3345 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3023 -2.3332 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5268 -3.1804 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5265 -3.1781 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 1.1494 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6304 1.0221 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6311 1.0233 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 4.8837 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 -3.3393 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2620 -3.3391 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6456 -0.2923 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6469 -0.2908 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 5.3981 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0043 2.7339 -4.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2484 -2.9690 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9865 -2.9420 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2490 -4.2372 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2511 -4.2355 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9778 -2.9480 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2536 -2.9581 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 17 2 0 0 0 0
4 28 1 0 0 0 0
4 31 1 0 0 0 0
5 29 1 0 0 0 0
5 32 1 0 0 0 0
6 30 1 0 0 0 0
6 44 1 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
18 24 2 0 0 0 0
18 35 1 0 0 0 0
19 25 2 0 0 0 0
19 36 1 0 0 0 0
20 26 2 0 0 0 0
20 37 1 0 0 0 0
21 27 2 0 0 0 0
21 38 1 0 0 0 0
22 28 2 0 0 0 0
22 39 1 0 0 0 0
23 29 2 0 0 0 0
23 40 1 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
25 28 1 0 0 0 0
25 41 1 0 0 0 0
26 29 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 45 1 0 0 0 0
33 46 1 0 0 0 0
33 47 1 0 0 0 0
34 48 1 0 0 0 0
34 49 1 0 0 0 0
34 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
4.2 InChI
InChI=1S/C25H16O9/c1-12(26)31-15-4-7-18-21(10-15)33-22-11-16(32-13(2)27)5-8-19(22)25(18)20-9-14(23(28)29)3-6-17(20)24(30)34-25/h3-11H,1-2H3,(H,28,29)
4.3 InChIKey
QMOGCCYGOPYYNT-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=C(C=CC(=C5)C(=O)O)C(=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)
