3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
-0.3896 2.7743 0.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3806 3.0264 0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6759 0.7550 0.5609 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0176 -0.3706 1.6707 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0547 -2.8751 1.3242 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3313 0.1591 -2.4217 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9483 -0.4339 0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3203 0.5665 -0.9506 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6333 -1.2825 -0.7406 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 1.0706 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6627 0.7240 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9009 0.4712 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 2.3134 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 1.8141 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3174 -0.3511 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 1.1377 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0322 2.9870 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 2.3836 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7997 -0.3833 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6336 1.8955 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9478 -0.7911 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4667 0.7737 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7252 -1.6076 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2633 -0.3014 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3813 -0.7193 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9773 -1.0683 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0954 -0.7598 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3168 -1.5818 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4782 -1.5779 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0311 -1.6224 1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5956 -0.2513 -2.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1418 -2.0333 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8062 -0.3465 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8137 -1.3645 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1416 -0.1332 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6081 -2.3551 1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6455 -0.6421 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 3.9469 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0910 2.7295 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2567 -0.7371 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8932 -0.9464 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 -1.6671 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5355 0.9027 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 -1.5100 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 -2.4099 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 -2.0219 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0757 2.4905 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1866 -1.9087 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8959 -1.9752 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7581 -0.5505 -3.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7102 0.8374 -2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5028 -0.6828 -2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2160 -1.7554 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7909 0.4303 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0707 -3.1449 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 -1.6953 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1941 -2.8469 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0660 -0.7849 2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7769 -3.0857 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0489 0.6302 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3758 0.0834 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 47 1 0 0 0 0
3 22 2 0 0 0 0
4 27 1 0 0 0 0
4 58 1 0 0 0 0
5 32 1 0 0 0 0
5 59 1 0 0 0 0
6 33 1 0 0 0 0
6 60 1 0 0 0 0
7 37 1 0 0 0 0
7 61 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
8 43 1 0 0 0 0
9 19 2 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
14 20 2 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
19 22 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 0 0 0 0
25 31 1 0 0 0 0
26 29 1 0 0 0 0
26 33 2 0 0 0 0
27 30 1 0 0 0 0
28 32 1 0 0 0 0
28 48 1 0 0 0 0
29 34 2 0 0 0 0
29 36 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
33 35 1 0 0 0 0
34 37 1 0 0 0 0
34 53 1 0 0 0 0
35 37 2 0 0 0 0
35 54 1 0 0 0 0
36 55 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
8-(2,4-dihydroxy-6-methylanilino)-2-(2,4-dihydroxy-6-methylphenyl)imino-7-hydroxy-1,9-dimethyldibenzofuran-3-one
4.2 InChI
InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29,31-35H,1-4H3
4.3 InChIKey
QFIIYGZAUXVPSZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1NC2=C(C3=C(C=C2O)OC4=CC(=O)C(=NC5=C(C=C(C=C5C)O)O)C(=C43)C)C)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)
