3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-2.3567 0.5192 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2572 -2.8303 1.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1949 -2.9058 -0.4657 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 -0.4333 -2.9558 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2459 0.1649 -0.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2632 1.2783 1.8556 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1921 0.4466 0.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1181 -0.8361 0.3823 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4794 -1.5371 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1940 -1.4863 -0.6752 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2499 -1.0474 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3105 -0.7381 1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3124 -1.7408 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8670 -0.5403 -1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9634 -1.1547 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3002 -0.7536 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2000 -0.1378 -1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 -0.2505 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8712 1.4755 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 -0.8434 1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2010 2.8258 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3635 -0.4481 1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0197 0.0883 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 0.7911 -3.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6428 3.1659 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1506 3.6228 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2989 3.3052 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 -0.8866 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6328 -1.3217 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7499 -0.5934 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6056 0.2423 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2226 -1.2812 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8114 -2.4166 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2757 -2.2095 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5090 -0.7926 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -1.5662 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1211 -3.2453 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5787 -3.3049 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 0.2573 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6255 -1.2345 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 -0.5119 2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2776 0.9656 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1887 1.6302 -3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0056 0.7237 -4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 2.4999 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 3.0637 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7608 4.1951 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3541 4.6139 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 3.8696 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 3.6086 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5108 2.2455 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 37 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 19 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
22 23 1 0 0 0 0
22 41 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
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1R,2R)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (Z)-2-methylbut-2-enoate
4.2 InChI
InChI=1S/C20H24O7/c1-6-11(2)19(23)27-18(20(3,4)24)17(22)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18-/m1/s1
4.3 InChIKey
GFMYIOGFYYHKLA-FNYRBRLGSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC(C(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(C)O
4.5 Isomeric SMILES
C/C=C(/C)\C(=O)O[C@H]([C@@H](C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)C(C)(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)
