3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-0.9292 -1.8761 -0.7275 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 2.5418 -1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 -4.3703 -0.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 1.0684 -2.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2559 2.1795 -0.7174 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9852 0.9050 1.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2171 2.0637 0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 3.0758 1.1352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 0.3459 -0.3635 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1509 -0.4528 -0.9320 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9980 -0.7630 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3757 -1.9809 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4310 -0.0915 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 -0.7106 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5415 1.3233 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0297 -3.1830 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9972 -1.9131 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2585 0.8858 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7958 -0.7316 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3584 -3.1425 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9915 0.5473 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4539 1.2238 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9912 -0.3937 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8202 0.5841 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3175 0.7670 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8841 2.0978 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1787 0.8558 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2570 -0.3183 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0252 -1.9383 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 1.3891 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1643 -1.4862 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9119 -4.0629 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3538 1.3603 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2631 -0.8975 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2945 3.1983 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0327 -5.0909 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9980 -0.0005 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0381 2.2849 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0725 0.3618 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6443 2.9276 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 35 1 0 0 0 0
3 16 1 0 0 0 0
3 36 1 0 0 0 0
4 15 2 0 0 0 0
5 22 1 0 0 0 0
5 38 1 0 0 0 0
6 24 1 0 0 0 0
6 39 1 0 0 0 0
7 26 1 0 0 0 0
7 40 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 22 1 0 0 0 0
18 30 1 0 0 0 0
19 23 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 25 2 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 34 1 0 0 0 0
25 26 1 0 0 0 0
25 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R)-4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
4.2 InChI
InChI=1S/C18H14O8/c19-10-4-2-9(7-12(10)21)16-15(18(24)25)14-8(3-6-13(22)23)1-5-11(20)17(14)26-16/h1-7,15-16,19-21H,(H,22,23)(H,24,25)/b6-3+/t15-,16+/m1/s1
4.3 InChIKey
GJHXGOBGPWPCCK-DBLORFJXSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2C(C3=C(C=CC(=C3O2)O)C=CC(=O)O)C(=O)O)O)O
4.5 Isomeric SMILES
C1=CC(=C(C=C1[C@H]2[C@@H](C3=C(C=CC(=C3O2)O)/C=C/C(=O)O)C(=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)
