3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
5.0596 -0.3974 -0.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8661 2.6488 2.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6079 -2.9303 0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2489 2.8648 1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3231 0.0039 -2.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1316 0.2682 0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1416 -1.3423 2.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3430 -2.9238 -1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5585 -1.9806 -2.8585 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4201 3.7170 0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4164 -0.3452 0.6763 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2557 1.0978 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0737 -1.0367 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6182 1.2651 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 1.7420 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2754 0.2361 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 1.8631 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1849 -0.1725 -1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7915 1.4362 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8201 -2.1897 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0900 -0.5202 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4438 0.4243 -1.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5995 -2.3097 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5830 -2.8262 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8530 -1.1567 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1457 2.0667 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7435 -2.1384 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7692 -1.3321 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6274 -2.1353 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0267 -0.5387 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 -1.3447 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1414 -0.5441 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7201 -1.3081 -1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0253 0.3001 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8911 -0.4218 -1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1794 1.1958 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0308 0.9878 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4174 2.2508 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1200 1.8349 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5066 3.0978 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3832 -2.2967 3.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3578 2.8898 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0460 -0.9001 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7884 1.1238 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6596 1.7061 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9108 -0.9630 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5758 -2.6039 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2733 0.3679 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 -3.7233 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1135 -0.7435 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8798 1.4117 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5441 2.2855 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0889 2.9991 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5786 2.9981 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3393 0.0742 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9089 -0.7014 -3.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6102 -0.3894 -2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8606 0.1690 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7623 2.4324 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0229 -2.8306 -2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7759 1.6621 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6861 3.9187 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5939 -2.1967 4.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3586 -3.3153 3.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3484 -2.1046 3.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8998 3.4275 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 15 2 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 17 1 0 0 0 0
4 54 1 0 0 0 0
5 22 1 0 0 0 0
5 56 1 0 0 0 0
6 30 1 0 0 0 0
6 34 1 0 0 0 0
7 31 1 0 0 0 0
7 41 1 0 0 0 0
8 29 1 0 0 0 0
8 60 1 0 0 0 0
9 33 2 0 0 0 0
10 42 1 0 0 0 0
10 66 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
12 15 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
18 22 2 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 26 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 25 2 0 0 0 0
21 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
27 31 2 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 33 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
32 55 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 57 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 58 1 0 0 0 0
38 40 2 0 0 0 0
38 59 1 0 0 0 0
39 42 2 0 0 0 0
39 61 1 0 0 0 0
40 42 1 0 0 0 0
40 62 1 0 0 0 0
41 63 1 0 0 0 0
41 64 1 0 0 0 0
41 65 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-[4-(5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
4.2 InChI
InChI=1S/C32H24O10/c1-15-20(34)11-25-28(30(15)37)21(35)12-24(41-25)17-5-9-19(10-6-17)40-32-27(39-2)14-26-29(31(32)38)22(36)13-23(42-26)16-3-7-18(33)8-4-16/h3-11,13-14,24,33-34,37-38H,12H2,1-2H3
4.3 InChIKey
KFJPGGGJZYXVJH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)OC4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)O
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)
