3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-4.6096 0.1317 -1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8200 -0.3508 1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8756 -1.8338 -0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3906 1.9662 -0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3334 -0.2532 0.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5447 0.1331 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7439 -0.1118 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 0.0063 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9433 0.0104 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3232 1.4505 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4963 -1.0443 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6314 -0.1049 1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5148 -0.2397 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3593 -0.2351 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 0.0019 -1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 -0.3665 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 -0.1212 -1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 0.8236 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 0.5571 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5319 -1.5724 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7251 -0.7628 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1876 1.6097 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0893 -1.0376 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5516 1.3323 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0018 0.0115 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6163 0.0154 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6533 2.3096 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7816 1.5615 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1144 1.5173 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2952 -1.0887 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9576 -0.9755 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9523 -1.9964 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 -0.1916 2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8343 0.0943 -2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4050 -0.1215 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 -2.5056 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8576 2.6447 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 -0.3813 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4421 -2.0658 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2552 2.1563 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8177 0.5874 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 14 1 0 0 0 0
2 38 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 18 2 0 0 0 0
5 25 1 0 0 0 0
5 41 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one
4.2 InChI
InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3
4.3 InChIKey
COLMVFWKLOZOOP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=C(C3=O)C=CC(=C4)O)C
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)
