3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
1.3082 3.5558 -0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3249 0.6191 1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1109 5.1825 0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7666 -4.4778 0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4776 -1.9691 -3.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 -3.4259 1.9519 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3455 -0.1784 -0.8736 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0539 0.0628 0.0083 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3031 1.5536 0.2886 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4275 -0.1853 0.7108 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0688 2.1678 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0446 1.1907 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 2.1496 -0.8016 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0020 -0.8612 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1946 -1.2489 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3721 1.5456 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4124 3.5111 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 1.5281 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3259 -0.8633 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6641 -1.7212 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7501 3.8700 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7230 2.8940 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4804 -1.1107 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 -2.3804 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 1.5831 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 0.8996 -1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3116 -1.7254 2.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6497 -2.5832 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 -3.3737 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1980 -2.1040 -2.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9734 -2.5854 1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6299 -3.2355 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6392 1.0093 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 0.3258 -1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1047 0.3807 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 -0.0586 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7533 1.7019 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 -0.4273 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7027 2.0284 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 4.2993 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8288 -0.2039 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 -1.7386 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7584 3.1930 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1690 -0.2268 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 -2.4904 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 3.8879 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0303 2.0795 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4110 0.8479 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 -1.7167 3.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1614 -3.2511 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1821 1.0661 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1893 -4.0095 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2577 1.0604 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 -0.1634 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0698 5.2535 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4823 -4.4086 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 -1.1295 -3.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0306 -3.2930 2.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7611 -0.0498 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 46 1 0 0 0 0
2 16 1 0 0 0 0
2 51 1 0 0 0 0
3 21 1 0 0 0 0
3 55 1 0 0 0 0
4 29 1 0 0 0 0
4 56 1 0 0 0 0
5 30 1 0 0 0 0
5 57 1 0 0 0 0
6 31 1 0 0 0 0
6 58 1 0 0 0 0
7 35 1 0 0 0 0
7 59 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 23 2 0 0 0 0
15 24 1 0 0 0 0
16 22 2 0 0 0 0
17 21 2 0 0 0 0
17 40 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
19 41 1 0 0 0 0
20 28 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 43 1 0 0 0 0
23 30 1 0 0 0 0
23 44 1 0 0 0 0
24 29 2 0 0 0 0
24 45 1 0 0 0 0
25 33 1 0 0 0 0
25 47 1 0 0 0 0
26 34 2 0 0 0 0
26 48 1 0 0 0 0
27 31 2 0 0 0 0
27 49 1 0 0 0 0
28 31 1 0 0 0 0
28 50 1 0 0 0 0
29 32 1 0 0 0 0
30 32 2 0 0 0 0
32 52 1 0 0 0 0
33 35 2 0 0 0 0
33 53 1 0 0 0 0
34 35 1 0 0 0 0
34 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,2S,3R)-3-(3,5-dihydroxyphenyl)-1-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
4.2 InChI
InChI=1S/C28H24O7/c29-17-5-1-14(2-6-17)24-25(16-9-19(31)11-20(32)10-16)26-22(12-21(33)13-23(26)34)27(24)28(35)15-3-7-18(30)8-4-15/h1-13,24-25,27-35H/t24-,25-,27-,28-/m0/s1
4.3 InChIKey
FIWQALXNBGJRQL-XEZODYMFSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C3=C(C2C(C4=CC=C(C=C4)O)O)C=C(C=C3O)O)C5=CC(=CC(=C5)O)O)O
4.5 Isomeric SMILES
C1=CC(=CC=C1[C@H]2[C@@H](C3=C([C@@H]2[C@H](C4=CC=C(C=C4)O)O)C=C(C=C3O)O)C5=CC(=CC(=C5)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)
