3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
2.7710 -0.0020 -0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 -0.6854 -0.8145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4590 -3.6427 -0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5349 -3.3776 -0.6550 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7620 -1.8515 0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 3.4792 -1.7563 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7983 1.1941 1.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8611 0.8072 1.4500 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4289 1.9379 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 1.4140 -2.2703 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7016 0.2155 -0.6691 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8937 -0.3441 -1.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 -2.6943 -0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4600 -2.2939 -0.7393 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6901 -1.4869 0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8358 -1.0765 -0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9279 -0.3252 0.7558 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0088 0.3955 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 1.6807 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0618 0.2428 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3909 2.7891 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7343 0.9320 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4361 2.6504 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7713 1.3632 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4380 -1.1244 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 4.0063 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 2.1146 -1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1808 3.8453 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4762 -1.7835 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7311 -2.1492 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 -2.8327 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 1.2268 3.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2475 -1.9078 1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0109 -2.0535 -0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7821 -0.6636 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5815 -3.1982 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6201 -2.0958 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1357 -1.1929 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5245 -1.3278 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6433 -0.5074 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6245 -3.2316 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3704 -3.5611 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3819 -2.1077 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5713 -1.7923 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7249 -1.0879 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6075 4.6863 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 4.5247 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7577 4.1896 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2431 3.6224 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 4.6723 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1454 -1.9965 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4058 1.6227 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9201 -3.8377 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2458 -2.9664 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 0.6707 3.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4703 2.2620 3.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4915 0.7745 3.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7847 -0.9555 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4724 -1.9172 2.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9440 -2.7041 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5244 -1.9825 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6810 -2.5763 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5592 1.1200 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 24 1 0 0 0 0
7 32 1 0 0 0 0
8 22 1 0 0 0 0
8 52 1 0 0 0 0
9 22 2 0 0 0 0
10 27 2 0 0 0 0
11 35 1 0 0 0 0
11 63 1 0 0 0 0
12 35 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
21 26 1 0 0 0 0
23 24 2 0 0 0 0
23 28 1 0 0 0 0
25 29 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 35 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[[5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/b9-4+/t15-,16-,17+,20-,23+/m0/s1
4.3 InChIKey
BYFGTSAYQQIUCN-HGIHDBQLSA-N
4.4 Canonical SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O
4.5 Isomeric SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=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)
