3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-4.2898 1.8960 -0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2623 0.7674 1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9247 -2.1893 -0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6003 -0.7560 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7676 -0.0589 0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2388 0.4785 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 0.0924 0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8250 0.4520 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 0.1265 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1010 0.1884 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8558 -0.1780 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 -1.1804 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5488 1.1599 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 0.8795 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2575 -0.4329 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 -1.4688 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9127 1.9106 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1825 1.5964 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5974 0.2140 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4429 -3.4972 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7253 -0.9757 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9161 1.5214 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1144 -0.0872 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0891 -0.8770 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1413 0.4915 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7561 0.7571 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7851 -1.2692 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3717 0.1633 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9136 0.0921 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2411 2.1785 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2199 2.1488 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3450 1.7236 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6999 -2.4598 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6298 2.9340 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9522 2.3604 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 -3.8511 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3042 -4.1725 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 -3.5528 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 31 1 0 0 0 0
2 7 1 0 0 0 0
2 32 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one
4.2 InChI
InChI=1S/C15H18O5/c1-15(2,18)13(16)7-10-6-9-4-5-14(17)20-12(9)8-11(10)19-3/h4-6,8,13,16,18H,7H2,1-3H3/t13-/m1/s1
4.3 InChIKey
BNLKKFPQJANWMM-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O
4.5 Isomeric SMILES
CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)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)
