3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-2.9256 -1.3927 0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1273 -0.7369 2.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5408 -2.4624 -1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4517 0.8878 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5724 -0.8720 -0.8015 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 1.8497 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4957 3.7988 -0.9572 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 -0.1803 2.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4311 2.6849 -0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4900 -4.4918 -0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 -4.8688 -2.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5267 3.7042 1.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9953 -2.5555 0.9278 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4543 -2.9481 0.6146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5725 -1.7325 -0.2480 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0659 -1.8283 2.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4019 -1.7594 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 -0.1576 -0.5569 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5225 -3.4852 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7554 0.1270 -0.1917 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1918 1.5079 -0.6814 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1744 2.5803 -0.2916 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7573 2.1508 -0.6787 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8364 -2.7566 3.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1546 -0.8659 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4296 -3.2371 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7122 3.1512 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6322 -4.3541 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 3.0354 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8506 2.4622 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0142 2.6692 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3187 2.1607 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 1.0912 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4974 2.7488 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6097 0.6097 -1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7322 2.2675 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7883 1.1979 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 -3.4697 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7376 -3.7299 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 -0.8327 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0600 -1.3848 2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4320 -2.1260 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3693 -1.1095 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1866 -0.2668 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9031 0.0387 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3602 1.5043 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2356 2.7707 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6575 2.0561 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 -3.1544 3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5418 -3.5930 3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9664 -2.2018 4.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 -3.6357 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 3.2454 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8736 4.1349 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4546 -0.8112 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3314 1.8438 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4310 3.6440 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2503 -5.0689 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7644 1.9037 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0428 3.2589 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 0.5885 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4728 3.5839 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 -0.2264 -2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6501 2.7253 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7498 0.8223 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 55 1 0 0 0 0
6 21 1 0 0 0 0
6 56 1 0 0 0 0
7 22 1 0 0 0 0
7 57 1 0 0 0 0
8 25 2 0 0 0 0
9 27 1 0 0 0 0
9 29 1 0 0 0 0
10 28 1 0 0 0 0
10 58 1 0 0 0 0
11 28 2 0 0 0 0
12 29 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 24 1 0 0 0 0
16 41 1 0 0 0 0
17 25 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
19 26 2 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 27 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
31 60 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 63 1 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
4.2 InChI
InChI=1S/C25H28O12/c1-12-19-14(9-18(27)35-12)15(23(31)32)10-34-24(19)37-25-22(30)21(29)20(28)16(36-25)11-33-17(26)8-7-13-5-3-2-4-6-13/h2-8,10,12,14,16,19-22,24-25,28-30H,9,11H2,1H3,(H,31,32)/b8-7+/t12-,14-,16-,19-,20-,21+,22-,24+,25+/m1/s1
4.3 InChIKey
XPUDIJARFNUSHK-YAXUBKDVSA-N
4.4 Canonical SMILES
CC1C2C(CC(=O)O1)C(=COC2OC3C(C(C(C(O3)COC(=O)C=CC4=CC=CC=C4)O)O)O)C(=O)O
4.5 Isomeric SMILES
C[C@@H]1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=CC=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)
