3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-1.9926 -0.8395 -0.7857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0863 0.9872 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4391 1.3692 -0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0613 -1.0584 1.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9353 2.7126 -0.7927 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 -3.3488 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9408 -1.4884 -0.2216 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8620 -2.6888 -0.5333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 0.8464 0.1137 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2511 -0.6807 0.1343 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1258 1.3074 -0.9136 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8606 -1.3203 0.2470 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7937 0.5750 -0.7446 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9159 -2.8395 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2800 0.9582 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9335 -0.2390 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 2.1291 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 0.9102 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3280 -0.2461 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4037 2.1061 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5519 0.8102 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1074 -0.3844 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3980 2.0354 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3187 -1.6130 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9216 1.2445 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7516 -1.0310 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 1.1184 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 -1.0883 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1848 0.8343 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5259 -3.2915 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3168 -3.1412 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0502 1.1777 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9693 -0.7632 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5348 2.8837 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0810 -2.9724 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3901 -1.1682 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4944 3.0675 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 3.0419 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1853 -0.4949 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4669 1.8117 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2422 2.4667 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1615 2.7916 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 24 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
4.2 InChI
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1
4.3 InChIKey
YUDPTGPSBJVHCN-JZYAIQKZSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O
4.5 Isomeric SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
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)
