3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
3.9879 0.6893 -1.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0567 -1.7736 -1.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8991 -3.3514 0.7886 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7906 2.4958 1.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 -0.2737 -1.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8499 0.2149 -0.4917 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6054 0.8199 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8935 -1.3245 -0.4950 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2015 1.0548 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3479 0.4974 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0959 0.7070 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7166 1.7000 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8862 -1.9318 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3128 1.9348 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5704 2.2574 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 -0.3899 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 -0.7241 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6473 1.4696 -1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 0.0386 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7756 -1.9009 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8960 1.1355 -1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9082 -1.5115 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9726 -1.8335 2.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7373 0.5836 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -1.7239 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2615 -0.1825 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6893 1.9602 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 -1.6426 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7827 -1.6371 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6726 2.9415 2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3649 -0.9838 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 2.3280 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7953 0.2918 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1778 -2.5044 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0773 -2.5688 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3137 1.7385 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0545 -2.7458 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9012 -3.7111 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5117 3.0758 2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7345 -0.9514 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0303 0.3647 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8236 -1.5302 2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1841 -2.3995 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 33 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 39 1 0 0 0 0
5 19 1 0 0 0 0
5 41 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 26 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,2S)-1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol
4.2 InChI
InChI=1S/C18H20O5/c1-2-3-12-8-11(4-6-15(12)20)14-9-13(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18-/m0/s1
4.3 InChIKey
LKYOLPWSGNGKSH-ROUUACIJSA-N
4.4 Canonical SMILES
C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)C(C(CO)O)O)O)O
4.5 Isomeric SMILES
C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)[C@@H]([C@H](CO)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)
