3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
2.0982 0.1314 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2272 -2.7146 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5476 -0.4419 0.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5869 0.3347 -2.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6359 -3.8294 -0.6695 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1980 1.0337 -2.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4027 1.5543 -1.4363 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4141 2.2283 -1.5369 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5019 0.4864 3.1867 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7198 2.7964 0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2302 -0.6576 0.8166 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3859 -1.8702 -0.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7229 0.0351 -0.3278 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3916 -0.6853 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3915 -0.1962 -1.6840 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9956 -0.6294 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0563 -2.0095 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4289 0.2657 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2264 0.0365 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5885 -2.7417 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3348 -2.0698 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7207 0.5265 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1110 -2.7336 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4462 0.5562 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8232 0.0555 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8782 0.8319 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0845 0.5498 2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7508 1.0530 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5219 0.0201 1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9834 1.6827 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1899 1.4004 2.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8258 0.5116 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4371 1.0312 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6394 1.9669 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3849 1.4909 -2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0264 -1.0035 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4490 -1.5680 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5502 1.1107 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5899 -1.2554 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 1.1145 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4898 -3.1587 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5357 -2.1991 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2339 -2.6505 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0741 -3.8115 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3703 0.6241 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7462 0.1155 2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0483 -0.3814 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0072 0.1013 -3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6916 1.6132 2.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4537 1.4132 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7587 -3.4654 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2945 1.8417 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3876 0.8650 3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0433 2.8755 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6303 2.0572 -3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9823 0.5170 -2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2982 1.3568 -1.6889 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 12 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 48 1 0 0 0 0
5 20 1 0 0 0 0
5 51 1 0 0 0 0
6 22 2 0 0 0 0
7 28 1 0 0 0 0
7 52 1 0 0 0 0
8 30 1 0 0 0 0
8 35 1 0 0 0 0
9 32 1 0 0 0 0
9 53 1 0 0 0 0
10 34 1 0 0 0 0
10 54 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
12 20 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 22 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 23 1 0 0 0 0
18 26 2 0 0 0 0
18 27 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
26 45 1 0 0 0 0
27 31 2 0 0 0 0
27 46 1 0 0 0 0
28 33 1 0 0 0 0
29 32 1 0 0 0 0
29 47 1 0 0 0 0
30 34 2 0 0 0 0
31 34 1 0 0 0 0
31 49 1 0 0 0 0
32 33 2 0 0 0 0
33 50 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
4.2 InChI
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
4.3 InChIKey
SEBFKMXJBCUCAI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)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)
