3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
-5.9064 0.6563 0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5128 1.2405 -1.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5149 -1.3083 -0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2021 3.4545 -0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4924 -0.5437 -2.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4653 3.7737 1.7519 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7154 1.7662 2.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8874 -2.7590 1.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5211 -2.3200 1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0472 0.2139 -2.5038 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3597 -0.1698 2.3447 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9724 1.4542 -0.9279 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0987 1.3639 -1.4792 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8345 2.0824 -0.1558 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4598 -0.0250 -1.4970 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3589 2.0050 0.2152 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0019 0.0305 -1.0398 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1354 2.4657 1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2135 -1.4638 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 -2.1914 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1950 -0.8874 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5704 -2.3427 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8641 -1.0384 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5518 -1.7660 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1643 -1.9243 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2735 -4.0898 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8598 -1.1350 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2508 -1.3782 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 -0.4195 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4767 -0.1758 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2149 0.6257 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7839 0.1039 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8827 0.3329 1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5100 0.2797 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7710 0.5564 -1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1810 1.2482 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7371 1.1787 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4421 1.5245 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0047 -0.4188 -3.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7478 1.9648 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4610 1.6550 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0323 -0.7200 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 2.5997 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4088 0.5909 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8528 0.6919 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6485 3.8492 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9863 0.0586 -3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3269 4.0953 2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4153 -0.3372 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3392 -2.9107 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1036 -0.5926 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0299 -2.7457 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0703 -4.3991 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4280 -4.7754 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6546 -4.1314 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7266 -0.2876 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8518 0.5593 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6630 -0.8333 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7705 0.1335 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8293 0.3190 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7523 -0.2283 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9682 1.5259 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1853 2.0100 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5068 1.8849 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7385 -1.3916 -2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1371 0.2387 -3.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3964 -0.6125 -4.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 45 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 46 1 0 0 0 0
5 15 1 0 0 0 0
5 47 1 0 0 0 0
6 18 1 0 0 0 0
6 48 1 0 0 0 0
7 18 2 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 28 2 0 0 0 0
10 35 1 0 0 0 0
10 39 1 0 0 0 0
11 30 2 0 0 0 0
12 37 1 0 0 0 0
12 64 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
31 36 1 0 0 0 0
32 33 2 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
34 35 1 0 0 0 0
34 61 1 0 0 0 0
35 37 2 0 0 0 0
36 38 2 0 0 0 0
36 62 1 0 0 0 0
37 38 1 0 0 0 0
38 63 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
4.2 InChI
InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1
4.3 InChIKey
BNSAVBGHRVFVNN-XSCLDSQRSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)OC)O
4.5 Isomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC)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)
