3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
1.0173 -2.7990 0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5902 -0.7928 1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0645 -2.0887 0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 0.1019 0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9466 -4.1004 -1.5822 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8786 1.5104 -0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 -2.3113 1.2032 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2754 -2.6153 0.6462 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4911 1.1277 -1.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1380 2.8782 -2.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6184 4.5619 0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7548 -2.0505 -0.3069 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8454 -1.2763 0.6472 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2459 -3.4768 -0.5121 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3726 -1.4214 0.2610 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7615 -3.4731 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 -0.2884 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7029 0.9618 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 -1.1655 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0242 -0.5822 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 0.7314 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 1.9036 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2046 -1.3286 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 1.3083 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2613 1.9506 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6718 2.7488 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3684 -0.7495 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3523 0.5663 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3334 2.8420 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7440 3.6401 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5748 3.6868 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8465 -1.5358 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 -1.6145 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 -4.0679 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2056 -0.9399 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5689 -3.0157 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3921 -4.5025 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4154 -1.1823 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 0.1842 0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8947 -4.0648 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1546 2.3341 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 1.3010 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 2.7238 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2916 -1.3233 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9207 4.2925 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 -2.9127 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2992 2.0408 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8266 3.5498 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6301 5.0633 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 38 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 14 1 0 0 0 0
5 40 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 19 2 0 0 0 0
8 23 1 0 0 0 0
8 46 1 0 0 0 0
9 28 1 0 0 0 0
9 47 1 0 0 0 0
10 29 1 0 0 0 0
10 48 1 0 0 0 0
11 31 1 0 0 0 0
11 49 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 41 1 0 0 0 0
25 29 1 0 0 0 0
25 42 1 0 0 0 0
26 30 2 0 0 0 0
26 43 1 0 0 0 0
27 28 2 0 0 0 0
27 44 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
4.2 InChI
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1
4.3 InChIKey
PZZRDJXEMZMZFD-BWYUNELBSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
4.5 Isomeric SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
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)
