3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-4.1773 -1.9319 0.9169 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 -0.7420 -0.1049 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1676 0.6285 -0.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4308 2.4066 1.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6564 0.0444 0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9505 1.3101 1.8357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0592 -3.1746 -0.8847 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 2.4424 -1.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2324 0.3287 0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1859 0.7119 -0.0884 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7737 1.5398 0.2629 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2904 0.1122 0.4594 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2607 1.6041 0.4699 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4694 -0.8757 -0.3812 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5723 0.5621 -0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7309 -0.9860 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0424 0.1535 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4356 0.0508 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2270 -0.6890 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 -2.3208 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0033 -1.1720 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5994 -2.2835 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8562 0.4269 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6962 1.2429 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1316 1.4447 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3877 -0.8985 1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0316 0.0642 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0305 1.8901 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2550 -0.1538 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 2.6109 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6236 -0.6969 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 0.7923 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6609 0.5886 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 -0.9834 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 -2.5695 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9123 -2.5076 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 -1.9872 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 -0.2594 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0537 -1.4269 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -3.1443 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5576 -2.5744 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0742 -2.1724 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1872 2.0300 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0771 3.3017 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7046 0.2731 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0976 0.3611 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5801 1.4861 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 -0.3317 2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1592 -1.5412 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3201 -4.0882 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 26 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 11 1 0 0 0 0
4 44 1 0 0 0 0
5 12 1 0 0 0 0
5 45 1 0 0 0 0
6 13 1 0 0 0 0
6 46 1 0 0 0 0
7 20 1 0 0 0 0
7 50 1 0 0 0 0
8 25 2 0 0 0 0
9 27 2 0 0 0 0
10 23 1 0 0 0 0
10 27 1 0 0 0 0
10 47 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 20 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 23 2 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione
4.2 InChI
InChI=1S/C17H23NO8S/c1-17(2)7(3-8(20)11-15(17)27-6-10(21)18-11)5-25-16-14(24)13(23)12(22)9(4-19)26-16/h3,9,12-14,16,19,22-24H,4-6H2,1-2H3,(H,18,21)
4.3 InChIKey
AKXSDYSKIVXIJA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=CC(=O)C2=C1SCC(=O)N2)COC3C(C(C(C(O3)CO)O)O)O)C
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)
