3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-2.6650 2.3040 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1192 2.2158 0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1126 -3.1074 -0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 2.3030 0.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7602 0.9211 0.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9932 0.9270 0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7523 -1.8303 0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3897 0.2499 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3882 -1.1412 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1562 0.2496 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 -1.1415 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1176 0.9961 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1143 -1.8877 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6039 0.9455 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6007 -1.8366 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8083 -1.1395 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3687 0.9448 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8100 0.2487 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3719 -1.8373 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5764 0.2477 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -1.1404 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0910 -1.9000 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6763 3.0571 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3415 1.3518 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6085 -2.9196 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3931 -2.9201 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9234 -2.9786 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6914 -1.7354 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6639 -1.5814 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5397 2.6902 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8081 1.8669 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 2.9913 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 2.7118 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 4.1040 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4854 -1.2013 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2931 1.8413 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6886 2.0727 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5346 0.5000 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 17 1 0 0 0 0
4 30 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
7 21 1 0 0 0 0
7 35 1 0 0 0 0
8 9 2 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 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 13 1 0 0 0 0
11 19 2 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
20 21 2 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione
4.2 InChI
InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3
4.3 InChIKey
RNXZPKOEJUFJON-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)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)
