3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.9822 0.7707 -1.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6605 -2.5082 -0.6344 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9963 -2.7312 -0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1387 2.5262 0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 2.6299 -0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8376 0.8614 -0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1221 -1.3803 -0.2370 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5475 -1.8568 0.0836 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5555 -0.7598 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 -0.3873 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4938 -0.6869 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1699 0.5325 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 -0.3251 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7261 -0.8131 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0563 1.6110 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1944 0.9630 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0105 -1.2161 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6128 0.2626 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2772 1.4742 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4992 1.3667 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3150 -0.8124 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5594 0.4789 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5651 -2.4253 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0101 0.0912 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5904 -1.4940 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6281 -0.8751 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 -0.0663 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 -3.1519 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0007 -1.7525 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 -3.4683 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7952 2.5599 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3715 1.6608 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8343 -2.2236 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5613 0.1425 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1366 -1.5085 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9317 2.2552 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 3.0998 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8207 1.7828 -0.4664 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 7 1 0 0 0 0
2 28 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 19 1 0 0 0 0
4 36 1 0 0 0 0
5 20 1 0 0 0 0
5 37 1 0 0 0 0
6 22 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol
4.2 InChI
InChI=1S/C16H16O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,15,17-21H,7-8H2/t15-,16+/m0/s1
4.3 InChIKey
MPGFEHZDABUJFR-JKSUJKDBSA-N
4.4 Canonical SMILES
C1C(C(C2=C(O1)C=C(C=C2)O)O)(CC3=CC(=C(C=C3)O)O)O
4.5 Isomeric SMILES
C1[C@@]([C@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC(=C(C=C3)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)
