3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 43 0 0 0 0 0 0 0999 V2000
-6.5011 -0.9800 -1.1370 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 0.1883 2.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 -0.5893 -0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6768 0.6810 3.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3741 3.8934 -0.9015 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1995 -5.2541 -0.4859 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8502 1.2441 -0.9809 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 0.0532 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8874 0.3428 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4979 1.0813 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9157 -1.3653 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8131 0.6080 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 0.7005 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0738 -1.5946 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1624 0.5112 2.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 0.3732 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3682 2.4326 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1997 -2.4774 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1347 0.9104 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 1.6434 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 -2.8975 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5971 0.6764 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 3.3723 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6303 -3.7776 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5247 0.9429 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 2.9777 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 -3.9875 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5430 0.2907 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 0.1686 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 2.7706 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -2.3430 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 1.1161 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4436 1.3281 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 -3.0618 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9063 0.7056 -2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2090 4.4113 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 -4.6169 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0691 3.4456 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 -5.8836 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 2 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 15 2 0 0 0 0
5 26 1 0 0 0 0
5 38 1 0 0 0 0
6 27 1 0 0 0 0
6 39 1 0 0 0 0
7 25 1 0 0 0 0
7 28 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 2 0 0 0 0
9 16 1 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 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
16 22 2 0 0 0 0
16 29 1 0 0 0 0
17 23 2 0 0 0 0
17 30 1 0 0 0 0
18 24 2 0 0 0 0
18 31 1 0 0 0 0
19 25 2 0 0 0 0
19 32 1 0 0 0 0
20 26 2 0 0 0 0
20 33 1 0 0 0 0
21 27 2 0 0 0 0
21 34 1 0 0 0 0
22 25 1 0 0 0 0
22 35 1 0 0 0 0
23 26 1 0 0 0 0
23 36 1 0 0 0 0
24 27 1 0 0 0 0
24 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one
4.2 InChI
InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H
4.3 InChIKey
MHMNJMPURVTYEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)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)
