3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-1.5298 0.2499 -0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6703 2.2839 -0.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 -1.0190 0.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1830 0.7989 2.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8916 3.2490 0.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2750 -2.1172 -3.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8952 0.7270 2.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6419 1.9274 0.3121 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 -2.2439 0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9330 -1.7679 3.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4602 0.3803 0.8190 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7793 1.1025 1.0924 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8130 0.8648 -0.4795 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6179 2.6144 0.9395 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8584 0.6504 -1.7774 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9250 2.9495 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6518 0.6746 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2530 -0.2744 -2.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0756 1.9118 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8255 -1.7167 -2.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 -2.6329 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5580 1.9144 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 -3.7404 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 1.3144 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 2.5167 -1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3698 -3.2146 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 1.3165 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8059 2.5190 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3006 1.9188 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9893 -2.9676 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9517 -2.9757 1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7666 -2.4814 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1744 -2.4899 2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 -2.2427 2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7683 0.5117 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5776 0.7310 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4235 0.5609 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 3.0089 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1472 1.6651 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 4.0280 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5502 2.6936 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1935 0.6726 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 -0.2229 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3341 -0.2666 -3.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 0.0672 -3.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 1.9538 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 2.8258 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3297 -1.1601 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5013 1.1356 3.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7440 4.2065 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5078 -2.0335 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4529 -3.0735 -2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 -4.3901 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -4.3856 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 0.8469 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0612 2.9856 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4776 2.9914 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 -3.1814 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0082 -3.1684 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 -2.3082 3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1467 0.3585 2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0904 2.3871 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -2.4517 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 -1.6605 3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 48 1 0 0 0 0
4 12 1 0 0 0 0
4 49 1 0 0 0 0
5 14 1 0 0 0 0
5 50 1 0 0 0 0
6 20 2 0 0 0 0
7 27 1 0 0 0 0
7 61 1 0 0 0 0
8 29 1 0 0 0 0
8 62 1 0 0 0 0
9 32 1 0 0 0 0
9 63 1 0 0 0 0
10 34 1 0 0 0 0
10 64 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 55 1 0 0 0 0
25 28 2 0 0 0 0
25 56 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
30 32 1 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one
4.2 InChI
InChI=1S/C24H30O10/c25-15(5-1-13-3-7-17(26)19(28)9-13)11-16(6-2-14-4-8-18(27)20(29)10-14)34-24-23(32)22(31)21(30)12-33-24/h3-4,7-10,16,21-24,26-32H,1-2,5-6,11-12H2/t16-,21+,22-,23+,24-/m0/s1
4.3 InChIKey
AQRNEKDRSXYJIN-IRFILORWSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OC(CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O)O
4.5 Isomeric SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)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)
