3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
3.2889 -0.4436 0.3963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7506 1.2986 0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4390 2.1856 0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9254 -0.6039 -0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 3.0387 -0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0785 -1.3183 1.5117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5644 -3.1687 0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 -3.4241 1.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 -2.4061 -1.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9853 -0.9138 -3.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5201 4.0718 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4943 1.3343 -0.0780 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6850 -0.0832 0.4620 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0786 1.8439 0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5461 -0.9970 0.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0279 0.8142 -0.2220 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6515 -2.3862 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0566 -2.0584 0.7422 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6724 0.5088 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4772 -1.0698 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2096 -0.7728 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 -1.9076 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4294 -1.4478 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1305 0.0216 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 0.1956 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7076 -0.6089 -1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4538 0.0217 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1503 0.9619 1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7795 0.4428 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1729 2.3229 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8023 1.8038 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4989 2.7438 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7287 1.3795 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7362 -0.0565 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 2.1063 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5492 -1.1134 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0381 0.7013 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5852 -2.8824 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5851 -2.3310 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2453 2.1803 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8850 -0.6446 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9537 2.8272 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 -1.5805 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1995 -1.9734 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0891 0.2613 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0033 0.5931 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6484 -4.0460 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9502 -3.6334 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 0.6482 2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0283 -0.2759 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 -1.4752 -3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 3.0504 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0594 2.1188 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7642 4.1816 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 17 1 0 0 0 0
7 47 1 0 0 0 0
8 18 1 0 0 0 0
8 48 1 0 0 0 0
9 22 2 0 0 0 0
10 26 1 0 0 0 0
10 51 1 0 0 0 0
11 32 1 0 0 0 0
11 54 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 26 2 0 0 0 0
21 24 2 0 0 0 0
23 27 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 32 1 0 0 0 0
31 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
4.2 InChI
InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-11-5-12(24)15-13(6-11)32-21(29,19(15)28)7-9-1-3-10(23)4-2-9/h1-6,14,16-18,20,22-27,29H,7-8H2/t14?,16-,17+,18?,20-,21?/m1/s1
4.3 InChIKey
MWYRZWOULAZZHR-RDBLRTHZSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC2(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)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)
