3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-1.8446 1.4125 -0.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1166 1.6712 1.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4585 -2.8132 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2564 -2.7762 0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7326 1.2478 -0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0430 1.3236 0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0524 2.1291 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2724 1.5278 0.3019 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4372 0.0483 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1103 -0.6603 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 0.0446 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8086 3.5717 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 2.1513 -1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -0.6582 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0945 -2.0613 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 -2.0546 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8884 -2.7555 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6387 0.0310 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8505 -0.8320 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6618 -2.1570 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2095 -0.2663 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1243 -0.6066 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 0.6087 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4123 -0.0721 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 1.1432 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7857 0.8028 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1848 2.0714 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8764 -0.0702 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1153 -0.4119 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6841 4.2059 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5574 3.6054 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9524 4.0140 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3181 1.1443 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1193 2.7223 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3569 2.6022 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9247 1.3310 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 -3.8422 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 -2.8813 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0482 -3.7257 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8511 -1.2828 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 0.8812 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 -0.3401 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1500 1.8228 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1280 1.9070 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 36 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 39 1 0 0 0 0
5 18 2 0 0 0 0
6 26 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 14 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 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
4.2 InChI
InChI=1S/C20H18O6/c1-20(2)16(23)7-12-14(22)8-15-17(19(12)26-20)18(24)13(9-25-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-23H,7H2,1-2H3
4.3 InChIKey
HFVFEMFAVPWVDX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(CC2=C(O1)C3=C(C=C2O)OC=C(C3=O)C4=CC=C(C=C4)O)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)
