3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-0.4210 0.4017 -0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0558 -0.6455 0.3083 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 1.7641 -0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1520 2.6113 -1.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9865 1.8295 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4615 0.3126 1.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 -2.5817 -2.8707 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4160 -2.3939 2.3986 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7173 0.5627 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0273 2.1216 1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8042 -0.5036 -0.9051 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2073 -0.3945 -0.2650 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7778 0.4098 -0.2094 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2867 -1.5462 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 -1.9707 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 0.6086 -0.1654 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6330 1.3093 -1.0120 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9544 1.4352 -0.2535 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3144 -2.5303 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 0.9533 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3606 0.1022 0.3753 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1952 -0.5062 1.1590 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4260 -2.6605 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 1.9063 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5390 -1.8913 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7951 1.2963 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8714 -0.2529 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9362 -0.5863 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5739 0.0185 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9890 -1.2513 1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2973 -1.9651 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3072 1.2501 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7868 0.7764 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8965 2.2201 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2708 -3.5649 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6965 -0.5843 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9181 0.1294 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5491 -2.2104 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3552 -3.7191 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6873 2.9213 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7673 -2.5913 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3886 -1.8591 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0140 3.1029 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7056 2.6634 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1696 0.9115 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 -3.0098 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 -2.4139 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6300 0.7645 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 43 1 0 0 0 0
5 18 1 0 0 0 0
5 44 1 0 0 0 0
6 21 1 0 0 0 0
6 45 1 0 0 0 0
7 23 1 0 0 0 0
7 46 1 0 0 0 0
8 25 1 0 0 0 0
8 47 1 0 0 0 0
9 26 1 0 0 0 0
9 48 1 0 0 0 0
10 26 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 25 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
4.2 InChI
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
4.3 InChIKey
ZJDOESGVOWAULF-OGJQONSISA-N
4.4 Canonical SMILES
C1C=C(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO
4.5 Isomeric SMILES
C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO
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)
