3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
1.6784 1.2561 -0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7659 -3.4932 -0.9086 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3098 3.1184 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 -1.7042 0.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 -2.7173 0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8101 -2.4329 0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3007 1.9395 -0.9526 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5755 -1.2801 -0.2969 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0943 0.0838 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0285 0.9883 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 1.4098 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2919 -2.2794 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5940 -1.8698 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 0.7442 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 1.1259 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1202 2.4572 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6237 0.4228 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8596 2.1735 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 2.8392 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 -0.8965 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1981 -0.6307 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9366 0.7180 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 -1.5228 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5016 -1.1237 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9789 1.5845 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2819 1.0962 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5425 -0.2552 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5535 -1.7518 2.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6540 -1.1415 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5452 0.6322 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9005 -0.0832 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6098 0.4846 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5228 1.8818 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2077 -2.5089 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5575 -1.8695 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5529 -2.0638 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7739 -1.1824 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2354 -2.8118 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 -0.0677 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0633 2.4816 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2180 3.6531 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6062 -4.0817 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7782 2.6376 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2547 3.8096 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5577 -0.6375 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4069 -2.4105 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 -0.7651 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 -2.1685 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0141 -2.9375 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1319 1.4349 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 42 1 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 23 2 0 0 0 0
6 24 1 0 0 0 0
6 49 1 0 0 0 0
7 26 1 0 0 0 0
7 50 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-3-methoxychromen-4-one
4.2 InChI
InChI=1S/C21H22O7/c1-11(10-22)3-4-12-7-13(5-6-15(12)24)20-21(27-2)19(26)18-16(25)8-14(23)9-17(18)28-20/h5-9,11,22-25H,3-4,10H2,1-2H3
4.3 InChIKey
LMOYOATYLHNKNP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O)CO
4.5 Isomeric SMILES
-
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)
