3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
64 68 0 0 0 0 0 0 0999 V2000
-2.1666 -4.4901 -0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 -0.2062 -2.5335 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6990 0.9612 0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 4.7085 -3.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 0.9601 5.4493 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8873 1.3979 0.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7077 -1.2068 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 -1.7874 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 0.1873 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4460 -1.9332 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3447 -3.2402 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1901 -1.0683 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5767 1.3802 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 -3.0945 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5314 0.3791 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9105 -3.8209 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5562 -4.0543 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8222 -0.3038 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 -1.1510 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5648 2.3581 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 1.5212 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5544 -0.7579 2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 1.7252 1.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7466 -1.3515 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 0.3784 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9164 -0.4689 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 3.4766 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4609 2.6399 -2.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5483 0.2959 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4836 -0.5839 3.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3561 1.9339 3.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5273 3.6174 -2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3791 0.7848 4.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8343 -0.8651 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1296 -0.2859 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2407 -0.8514 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2814 0.8451 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5034 -0.2858 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5441 1.4109 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6551 0.8454 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -3.5645 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0080 -4.8388 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2782 -3.4807 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2945 -4.9405 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2710 -1.7544 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 2.2621 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2154 0.7847 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6214 -1.7819 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3070 2.6132 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4951 0.9755 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3395 -0.5397 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 4.2278 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2506 2.7431 -3.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4975 -1.4235 4.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 2.9292 3.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9530 -5.0055 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8803 0.3741 -3.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9979 1.4388 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2599 5.2800 -3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1381 -1.7331 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4243 1.2974 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3651 -0.7306 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6490 2.2923 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8071 2.1720 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 56 1 0 0 0 0
2 18 1 0 0 0 0
2 57 1 0 0 0 0
3 29 1 0 0 0 0
3 58 1 0 0 0 0
4 32 1 0 0 0 0
4 59 1 0 0 0 0
5 33 2 0 0 0 0
6 40 1 0 0 0 0
6 64 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 24 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 16 2 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 25 1 0 0 0 0
19 26 2 0 0 0 0
19 45 1 0 0 0 0
20 27 1 0 0 0 0
20 46 1 0 0 0 0
21 28 2 0 0 0 0
21 47 1 0 0 0 0
22 30 2 0 0 0 0
22 48 1 0 0 0 0
23 31 2 0 0 0 0
23 49 1 0 0 0 0
24 34 3 0 0 0 0
25 29 2 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 32 2 0 0 0 0
27 52 1 0 0 0 0
28 32 1 0 0 0 0
28 53 1 0 0 0 0
30 33 1 0 0 0 0
30 54 1 0 0 0 0
31 33 1 0 0 0 0
31 55 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 60 1 0 0 0 0
37 39 2 0 0 0 0
37 61 1 0 0 0 0
38 40 2 0 0 0 0
38 62 1 0 0 0 0
39 40 1 0 0 0 0
39 63 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[[6-(2,4-dihydroxyphenyl)-3-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
4.2 InChI
InChI=1S/C34H24O6/c35-20-24-8-17-31(30-18-15-28(39)19-32(30)40)34(29(24)16-3-21-1-9-25(36)10-2-21)33(22-4-11-26(37)12-5-22)23-6-13-27(38)14-7-23/h1-2,4-15,17-19,35-37,39-40H,20H2
4.3 InChIKey
MTFKAPLXLHFEPO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)O)CO)C5=C(C=C(C=C5)O)O
4.5 Isomeric SMILES
-
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)
