3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
0.4682 2.1751 -1.9512 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 0.4196 1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 5.0565 0.5432 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4755 -4.6285 0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2757 -2.0409 -3.3650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1331 -3.1493 2.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2803 0.0314 -0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 0.1320 0.0789 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2389 1.6362 0.3878 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3925 -0.2075 0.7561 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1680 2.1676 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0882 1.1312 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1010 2.3006 -0.6793 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0748 -0.7372 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0857 -1.3021 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4370 1.4045 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5887 3.4893 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 1.6958 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 -0.7426 1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7987 -1.5425 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9476 3.7666 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8653 2.7314 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3594 -1.1586 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4604 -2.4681 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9131 1.0751 -1.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 1.7571 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4062 -1.5535 2.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8262 -2.3533 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1090 -3.4906 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0079 -2.1810 -2.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1299 -2.3588 1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3825 -3.3470 -1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1892 0.5161 -1.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6053 1.1982 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0353 0.5776 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 0.0050 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 1.7809 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2833 -0.4603 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 3.3734 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8798 4.2972 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8334 -0.1256 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 -1.5628 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9184 2.9668 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0930 -0.2490 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2478 -2.5824 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7752 2.9128 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2869 0.9984 -2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0141 2.2463 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6337 -1.5482 3.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 -2.9799 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2212 0.8139 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8880 -4.1438 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 0.0332 -2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 1.2498 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3473 5.0690 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2092 -4.5581 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 -1.1759 -3.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2060 -3.0269 2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4091 -0.3569 -1.8274 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-[(S)-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-DNZWLJDLSA-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)
