3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
0.9585 -1.0179 0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5767 2.3027 1.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7935 2.8898 -0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 -2.3652 -0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 -2.6902 0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8978 -0.8584 0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 1.2492 0.3978 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6419 0.8936 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 0.0710 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 1.7178 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 0.6591 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0419 0.4237 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2030 -0.6498 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8343 0.9572 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 -0.9276 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 1.3468 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 -1.6681 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7815 -0.0625 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4391 -1.3728 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5779 -1.3639 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3760 0.9104 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6260 -0.4448 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1078 0.1315 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6934 1.7705 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7158 0.3850 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 -0.2974 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6666 3.0444 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1168 1.9680 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 -1.6463 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8965 2.4046 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 -2.6885 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7849 0.1693 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1881 1.6314 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9588 -3.2061 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9695 -3.1743 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8866 -1.8236 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 27 1 0 0 0 0
3 10 2 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 20 1 0 0 0 0
5 35 1 0 0 0 0
6 22 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 20 1 0 0 0 0
15 29 1 0 0 0 0
16 21 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R)-3-[(3,4-dihydroxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one
4.2 InChI
InChI=1S/C16H14O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,17-19,21H,7-8H2/t16-/m1/s1
4.3 InChIKey
BTLMXNHNFFXBHW-MRXNPFEDSA-N
4.4 Canonical SMILES
C1C(C(=O)C2=C(O1)C=C(C=C2)O)(CC3=CC(=C(C=C3)O)O)O
4.5 Isomeric SMILES
C1[C@@](C(=O)C2=C(O1)C=C(C=C2)O)(CC3=CC(=C(C=C3)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)
