3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-3.4562 0.3815 0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 -1.7973 0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2139 -0.9550 -0.5787 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8768 -2.7159 -0.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4607 1.7983 -1.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7330 3.6094 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4042 2.6928 1.4880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5215 -0.8042 -1.5372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3057 -0.1250 2.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0060 1.0542 -0.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 -0.5220 -0.8473 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7240 0.8976 -0.3012 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8887 -1.4839 -0.1907 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2599 1.3193 -0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4716 -0.9099 -0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0671 2.5859 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3205 -1.4457 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5396 -1.2958 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7601 -1.2374 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 -0.9374 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3634 -0.7289 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5829 -0.8781 2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 -0.3461 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 -0.2322 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8492 -0.4678 -1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9635 0.1043 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3677 1.4377 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9233 -0.9085 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7251 1.7566 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2806 -0.5895 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6815 0.7430 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7699 -0.5306 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2020 -1.7189 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1440 0.9628 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8573 1.4679 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1088 -0.8427 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3374 -0.9727 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5991 -2.5286 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3855 1.4973 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9603 -1.4726 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 -1.3530 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6203 4.4507 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 -0.7199 3.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2889 -0.4186 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6342 2.2393 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 -1.9520 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0244 2.7986 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0211 -1.3835 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1010 2.0199 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 12 1 0 0 0 0
5 39 1 0 0 0 0
6 16 1 0 0 0 0
6 42 1 0 0 0 0
7 16 2 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 23 2 0 0 0 0
10 31 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 31 2 0 0 0 0
29 47 1 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1
4.3 InChIKey
MMIBOZXVZLENRZ-ZFORQUDYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
4.5 Isomeric SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)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)
