3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 51 0 0 0 0 0 0 0999 V2000
5.2075 0.6617 0.9980 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2073 0.6644 0.9967 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 1.8453 1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 -1.9330 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 4.1171 2.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6896 -2.2608 0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6906 -2.2591 0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8782 -1.9028 -1.7794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8816 -1.9004 -1.7788 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.9658 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 1.9553 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 0.1218 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 0.1224 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 3.2410 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1803 -1.2612 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1810 -1.2608 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 3.1776 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 1.7498 -2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5258 0.6950 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5260 0.6962 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0019 4.3651 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 -2.0505 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 -2.0497 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6778 -0.0935 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6782 -0.0920 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 2.8675 -2.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5825 -1.4661 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5833 -1.4648 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0023 4.1665 -2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2771 -2.4110 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2783 -2.4105 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4822 -3.2988 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4838 -3.2977 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 0.7493 -2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 1.7684 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 1.7697 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 5.3660 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2590 -3.1236 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2602 -3.1230 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 2.7315 -3.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 5.0226 -2.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2166 -2.8513 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9353 -3.4045 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1842 -4.2880 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1877 -4.2833 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9301 -3.4138 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2225 -2.8440 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 2 0 0 0 0
6 27 1 0 0 0 0
6 30 1 0 0 0 0
7 28 1 0 0 0 0
7 31 1 0 0 0 0
8 30 2 0 0 0 0
9 31 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 1 0 0 0 0
11 18 2 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 17 1 0 0 0 0
14 21 2 0 0 0 0
15 22 2 0 0 0 0
16 23 2 0 0 0 0
18 26 1 0 0 0 0
18 34 1 0 0 0 0
19 24 1 0 0 0 0
19 35 1 0 0 0 0
20 25 1 0 0 0 0
20 36 1 0 0 0 0
21 29 1 0 0 0 0
21 37 1 0 0 0 0
22 27 1 0 0 0 0
22 38 1 0 0 0 0
23 28 1 0 0 0 0
23 39 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
26 40 1 0 0 0 0
29 41 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 42 1 0 0 0 0
32 43 1 0 0 0 0
32 44 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6'-acetyloxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
4.2 InChI
InChI=1S/C24H14Cl2O7/c1-11(27)30-21-9-19-15(7-17(21)25)24(14-6-4-3-5-13(14)23(29)33-24)16-8-18(26)22(31-12(2)28)10-20(16)32-19/h3-10H,1-2H3
4.3 InChIKey
VQVUBYASAICPFU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=C(C=C2C(=C1)OC3=CC(=C(C=C3C24C5=CC=CC=C5C(=O)O4)Cl)OC(=O)C)Cl
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)
