3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-0.1159 -0.2063 -1.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2657 1.6189 -0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 1.4763 -1.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2269 4.1853 -0.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3071 5.2195 -3.6847 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9207 6.3314 -2.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 -1.2359 -3.3177 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3325 2.5103 1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9072 1.0259 -2.4085 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8195 -8.4796 -1.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4452 1.8123 3.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7420 1.0955 2.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1891 -8.6293 0.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3659 -0.1722 1.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5207 0.6969 4.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4789 3.9669 -1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 1.0768 -1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 2.0424 -0.9393 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2388 1.5529 -2.2144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9237 3.4608 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2353 2.9846 -2.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 5.3036 -2.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1498 -1.2726 -2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8485 1.9218 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 1.2059 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 -2.5036 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2362 1.4067 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 1.1650 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0969 -3.7008 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0289 1.5780 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4176 0.9125 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0215 -4.9934 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4272 1.1214 1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2333 0.8560 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3677 -6.1414 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2891 1.6864 2.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6182 1.0041 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3393 -5.0689 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8892 0.1242 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6205 0.6545 2.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4395 -7.3649 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6129 1.2544 2.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3903 0.9510 2.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2678 -6.2925 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2130 -0.3080 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3927 0.6010 3.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1217 -7.4405 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0750 0.2572 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7777 0.7494 3.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 1.0142 -2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4027 2.0265 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6260 0.8782 -2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5781 3.4785 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3958 4.1360 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2696 3.3277 -2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 2.9609 -3.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 4.4059 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3659 6.0842 -4.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0071 -2.3772 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 0.9214 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5134 1.3658 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1584 -3.7661 -2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6559 2.0963 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9616 0.7439 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 -6.0865 -2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9330 2.4652 3.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0999 1.1625 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 -4.2061 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2496 -0.3582 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5488 0.5140 2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 -6.3385 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5592 -1.0885 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9034 0.4392 4.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 -8.2383 -2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9545 2.4830 3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9882 1.2253 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0648 -8.4897 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5056 -0.8640 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9282 0.5519 5.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 57 1 0 0 0 0
5 22 1 0 0 0 0
5 58 1 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
9 25 2 0 0 0 0
10 41 1 0 0 0 0
10 74 1 0 0 0 0
11 42 1 0 0 0 0
11 75 1 0 0 0 0
12 43 1 0 0 0 0
12 76 1 0 0 0 0
13 47 1 0 0 0 0
13 77 1 0 0 0 0
14 48 1 0 0 0 0
14 78 1 0 0 0 0
15 49 1 0 0 0 0
15 79 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 59 1 0 0 0 0
27 30 2 0 0 0 0
27 60 1 0 0 0 0
28 31 2 0 0 0 0
28 61 1 0 0 0 0
29 32 1 0 0 0 0
29 62 1 0 0 0 0
30 33 1 0 0 0 0
30 63 1 0 0 0 0
31 34 1 0 0 0 0
31 64 1 0 0 0 0
32 35 2 0 0 0 0
32 38 1 0 0 0 0
33 36 2 0 0 0 0
33 39 1 0 0 0 0
34 37 2 0 0 0 0
34 40 1 0 0 0 0
35 41 1 0 0 0 0
35 65 1 0 0 0 0
36 42 1 0 0 0 0
36 66 1 0 0 0 0
37 43 1 0 0 0 0
37 67 1 0 0 0 0
38 44 2 0 0 0 0
38 68 1 0 0 0 0
39 45 2 0 0 0 0
39 69 1 0 0 0 0
40 46 2 0 0 0 0
40 70 1 0 0 0 0
41 47 2 0 0 0 0
42 48 2 0 0 0 0
43 49 2 0 0 0 0
44 47 1 0 0 0 0
44 71 1 0 0 0 0
45 48 1 0 0 0 0
45 72 1 0 0 0 0
46 49 1 0 0 0 0
46 73 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid
4.2 InChI
InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(46,33(44)45)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)32(27)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h1-15,27-28,32,35-40,46H,16-17H2,(H,44,45)/b10-4+,11-5+,12-6+/t27-,28-,32?,34?/m1/s1
4.3 InChIKey
OAFXTKGAKYAFSI-JFPZSYFPSA-N
4.4 Canonical SMILES
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O
4.5 Isomeric SMILES
C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(O)C(=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)
