3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-1.2139 -1.8015 2.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 -0.6169 -0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 -2.1370 2.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7749 2.8059 0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7347 -0.5608 -2.9928 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8687 -1.7818 -2.5202 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4341 3.0488 0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3196 2.1425 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8840 -0.1494 -0.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7817 1.9869 -0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9046 -2.6776 -0.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7444 0.0455 1.4816 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2530 -0.5783 0.1523 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2225 -0.0471 1.6113 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5269 0.0371 -1.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5502 0.1740 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 -0.7488 2.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0533 0.2339 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0213 0.4155 0.4796 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0557 -1.4397 2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 -0.4594 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3995 1.7981 -0.0438 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6449 -0.8770 -2.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3638 0.7992 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5507 -1.6094 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8982 1.9715 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0464 -0.4704 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7007 0.7517 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7471 0.9078 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9340 -1.5008 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5322 -0.2422 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7893 -1.6209 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0949 0.8220 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1813 -1.5532 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 -0.3351 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4466 3.2668 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0784 1.0867 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0120 -1.6524 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1099 0.6650 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 1.0196 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1384 -0.1452 3.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1790 -1.1812 2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5398 0.4521 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 0.3197 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1453 1.9425 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7122 1.6624 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0999 -2.5970 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5337 -2.4049 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9801 3.6626 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8302 -1.1480 -3.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 -2.5696 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9178 -0.2878 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2606 -1.0453 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1732 2.7196 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0704 4.1644 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 3.3049 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9365 3.3054 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2946 -3.4275 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 20 2 0 0 0 0
4 22 1 0 0 0 0
4 49 1 0 0 0 0
5 23 1 0 0 0 0
5 50 1 0 0 0 0
6 23 2 0 0 0 0
7 26 2 0 0 0 0
8 29 1 0 0 0 0
8 36 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 54 1 0 0 0 0
11 34 1 0 0 0 0
11 58 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 23 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 45 1 0 0 0 0
24 29 1 0 0 0 0
24 46 1 0 0 0 0
25 30 2 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
27 28 1 0 0 0 0
27 32 2 0 0 0 0
28 33 2 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
32 34 1 0 0 0 0
32 51 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
35 52 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3aR,4R,5R,7aR)-4-(4-hydroxy-3-methoxyphenyl)-1-oxo-7-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3a,4,5,7a-tetrahydro-3H-2-benzofuran-5-carboxylic acid
4.2 InChI
InChI=1S/C25H22O11/c1-34-16-4-9(2-3-14(16)27)18-12(24(31)32)7-11(19-13(18)8-35-25(19)33)23-22(30)21(29)20-15(28)5-10(26)6-17(20)36-23/h2-7,12-13,18-19,22-23,26-28,30H,8H2,1H3,(H,31,32)/t12-,13-,18+,19+,22+,23-/m1/s1
4.3 InChIKey
BVNNAIYNHUXFCR-QRVGLHCZSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C3COC(=O)C3C(=CC2C(=O)O)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O
4.5 Isomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H]3COC(=O)[C@H]3C(=C[C@H]2C(=O)O)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)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)
