3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
3.0917 0.7153 0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6892 -2.1743 -1.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9220 -0.6654 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3558 2.2239 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8584 2.8559 1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 -0.7089 -0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3333 -2.5734 0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4404 -0.5347 1.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5441 1.7111 -0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5693 -1.0837 -0.1498 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6862 -0.0753 -0.4196 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1955 -0.4312 -0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4610 1.2212 0.3587 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0310 1.7326 0.1855 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0664 -1.3850 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 -1.4198 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4660 -0.5501 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 -1.0233 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9516 -0.3213 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1144 -0.7652 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0130 0.8107 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3204 -0.0873 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 1.4885 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3725 1.0398 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6809 -1.4883 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7794 0.1305 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0377 -0.1123 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6993 1.0647 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 2.0850 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1599 -1.6785 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 -2.2809 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5843 -1.8261 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0286 -1.4919 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1640 2.3724 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3313 2.6829 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 0.4601 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8110 -2.0439 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0806 -1.6429 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1421 1.1851 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2467 2.3633 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2158 -1.3231 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3897 2.4627 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 16 2 0 0 0 0
8 22 1 0 0 0 0
8 41 1 0 0 0 0
9 24 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 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
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChI
InChI=1S/C15H18O9/c16-8-3-1-7(5-9(8)17)2-4-11(18)23-6-10-12(19)13(20)14(21)15(22)24-10/h1-5,10,12-17,19-22H,6H2/b4-2+/t10-,12-,13+,14-,15?/m1/s1
4.3 InChIKey
JVVFTHAOTNXPOZ-SSLCBRODSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)O)O)O)O)O)O
4.5 Isomeric SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)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)
