3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-2.7327 1.1890 1.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -0.6764 0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0001 1.5293 -2.4149 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9247 2.3181 3.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9733 2.7327 -0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4387 1.9398 -1.5943 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6614 -0.3911 -1.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4404 0.2893 -1.4574 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1135 -2.0040 0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7104 -3.7589 0.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1094 -0.0562 -0.6310 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2133 0.7852 0.0532 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9316 0.4693 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3666 1.1377 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 0.8674 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0657 0.1408 -2.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4213 0.3199 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 0.7258 0.5182 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5222 0.0426 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4859 1.6745 2.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 1.3397 -0.8210 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8799 1.5390 1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5035 0.1660 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7196 1.1365 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7494 -0.7669 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2639 -0.1280 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 -0.9683 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7113 -0.5198 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9574 -1.4524 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5873 -0.4942 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9382 -1.3290 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9169 -2.1959 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2363 -2.5657 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0710 -1.7142 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6167 -1.3216 -2.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 -1.1236 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4088 1.7290 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9671 -0.2648 -2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 -0.3472 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7569 -0.2283 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3613 1.2209 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 0.8767 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5994 1.9551 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3317 0.7956 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9961 -0.8877 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9801 1.6285 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1201 -2.0816 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1559 2.6202 3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1764 3.0690 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2651 -2.8570 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0987 -2.0071 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0031 1.1099 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0917 -2.5122 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7404 -2.3452 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6725 -1.2298 -3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4395 -1.0935 -3.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0004 -4.2190 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 27 1 0 0 0 0
3 16 1 0 0 0 0
3 46 1 0 0 0 0
4 20 1 0 0 0 0
4 48 1 0 0 0 0
5 21 1 0 0 0 0
5 49 1 0 0 0 0
6 24 2 0 0 0 0
7 28 1 0 0 0 0
7 35 1 0 0 0 0
8 30 1 0 0 0 0
8 52 1 0 0 0 0
9 31 1 0 0 0 0
9 53 1 0 0 0 0
10 33 1 0 0 0 0
10 57 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 19 1 0 0 0 0
12 37 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
19 25 1 0 0 0 0
20 22 2 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 28 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
25 29 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 30 2 0 0 0 0
27 32 2 0 0 0 0
28 31 2 0 0 0 0
29 31 1 0 0 0 0
29 47 1 0 0 0 0
30 34 1 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
33 34 2 0 0 0 0
34 51 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R)-3,5,7-trihydroxy-2-[(2S,3R)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
4.2 InChI
InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22-,23+,24+/m0/s1
4.3 InChIKey
BMLIIPOXVWESJG-KEDVUCMTSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O
4.5 Isomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)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)
