3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
0.8858 -1.5795 0.1818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9307 2.5248 0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4929 2.5055 -0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5921 -1.7524 -0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6016 -0.5829 -0.8326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3942 0.5001 0.1602 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5240 1.2595 0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 -0.8312 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8949 1.3002 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1400 0.5088 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 -0.8869 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2217 -1.6453 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8756 0.7698 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3770 1.1466 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5349 0.3824 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4572 -1.0102 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1495 -3.1396 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4997 1.3525 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5035 -0.2675 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8650 1.0545 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7521 0.8981 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7558 -0.7219 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3801 -0.1390 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1866 -1.6463 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6238 0.3266 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4698 2.3341 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4406 1.1922 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0218 -1.4643 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 -0.7006 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0609 -3.5298 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0294 -3.5948 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2892 -3.4802 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0196 2.1595 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0340 -0.7235 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5425 0.7254 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3087 0.8292 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8093 2.1447 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2332 1.3554 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1877 -1.5289 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6421 2.9226 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3738 -1.1926 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5841 -2.5591 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3864 -1.3465 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1543 -1.8721 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 2 0 0 0 0
3 14 1 0 0 0 0
3 40 1 0 0 0 0
4 16 1 0 0 0 0
4 41 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 12 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one
4.2 InChI
InChI=1S/C19H20O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,13,20-21H,8-9H2,1-3H3/t13-/m1/s1
4.3 InChIKey
UFMAZRUMVFVHLY-CYBMUJFWSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC=C(C=C3)OC)C)O
4.5 Isomeric SMILES
CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)OC)C)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)
