3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 67 0 0 0 0 0 0 0999 V2000
1.9054 4.7630 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4962 -4.7377 -3.2921 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7917 -0.9709 0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5430 -0.9120 5.3873 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7956 -1.4111 0.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7731 1.2042 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 -0.1859 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 1.7860 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3895 1.9265 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 3.2306 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6353 -1.3862 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 1.0714 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6496 -0.3660 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1079 3.0902 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 3.8125 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5247 4.0400 -1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4030 -1.5363 -1.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6269 -2.3625 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8488 0.3058 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8545 1.1513 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 -1.7075 1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6960 0.7788 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6836 1.3436 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4498 -2.6626 -2.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5801 -3.4887 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0367 -0.3798 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0424 0.4657 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5278 -1.9047 3.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6618 0.6165 3.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5418 -3.6387 -2.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6336 -0.2999 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 -0.7473 4.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7662 0.8561 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0554 0.2758 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1820 0.8323 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1859 -0.8473 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4390 0.2659 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 -1.4138 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5694 -0.8573 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 3.5613 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0288 4.8285 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3192 4.7605 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3664 3.4306 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1863 -0.8016 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4642 -2.2599 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3967 0.2328 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 1.7548 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 -2.6008 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7525 1.7999 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2594 -2.7731 -3.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3621 -4.2388 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4917 -0.9755 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4987 0.5382 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4273 -2.8965 3.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6934 1.4620 4.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6907 5.2867 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 -5.3068 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0619 -0.8046 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0961 1.7076 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3165 -1.2926 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3129 0.7037 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5309 -2.2890 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7001 -2.1789 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 56 1 0 0 0 0
2 30 1 0 0 0 0
2 57 1 0 0 0 0
3 31 1 0 0 0 0
3 58 1 0 0 0 0
4 32 2 0 0 0 0
5 39 1 0 0 0 0
5 63 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 24 1 0 0 0 0
17 44 1 0 0 0 0
18 25 2 0 0 0 0
18 45 1 0 0 0 0
19 26 1 0 0 0 0
19 46 1 0 0 0 0
20 27 2 0 0 0 0
20 47 1 0 0 0 0
21 28 2 0 0 0 0
21 48 1 0 0 0 0
22 29 2 0 0 0 0
22 49 1 0 0 0 0
23 33 3 0 0 0 0
24 30 2 0 0 0 0
24 50 1 0 0 0 0
25 30 1 0 0 0 0
25 51 1 0 0 0 0
26 31 2 0 0 0 0
26 52 1 0 0 0 0
27 31 1 0 0 0 0
27 53 1 0 0 0 0
28 32 1 0 0 0 0
28 54 1 0 0 0 0
29 32 1 0 0 0 0
29 55 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 59 1 0 0 0 0
36 38 2 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 39 1 0 0 0 0
38 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
4.2 InChI
InChI=1S/C34H24O5/c35-21-26-10-20-31(23-4-13-28(37)14-5-23)34(32(26)19-3-22-1-11-27(36)12-2-22)33(24-6-15-29(38)16-7-24)25-8-17-30(39)18-9-25/h1-2,4-18,20,35-38H,21H2
4.3 InChIKey
SJSFYXIEVFIZJC-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=CC=C(C=C5)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)
