3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
4.0011 -1.5686 -0.8203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2415 1.4359 0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0791 2.5870 0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 0.7319 1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6836 -1.3433 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5562 -0.7125 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9100 -0.6159 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 -1.4186 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1670 0.5741 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4552 1.3388 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7311 -0.0302 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 -2.7037 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9894 -0.7383 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6754 0.7231 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0054 1.3890 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5350 -2.7916 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3004 -3.4274 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9283 1.2072 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0077 0.6532 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3139 2.4426 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8708 1.9098 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1108 -3.4156 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3911 1.1291 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5337 2.6441 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7081 0.1154 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5634 -1.2966 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2728 0.6930 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 0.7104 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0163 -0.8151 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3738 -3.3971 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8069 0.5862 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 -4.4908 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7106 3.2934 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8883 2.0593 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 2.8476 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8556 1.1393 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 2.7495 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8991 2.2864 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3897 -3.4800 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9125 -2.9414 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0468 -4.4463 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5877 1.7566 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6639 0.1009 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0514 1.4599 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6239 3.2879 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1684 3.0562 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4938 2.6983 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 -1.0674 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 48 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 2 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 27 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
14 15 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 31 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-hydroxy-7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione
4.2 InChI
InChI=1S/C20H24O4/c1-10(2)15(21)9-8-13-12(5)6-7-14-17(13)20(24)19(23)16(11(3)4)18(14)22/h6-7,10-11,22H,8-9H2,1-5H3
4.3 InChIKey
BBKFYSFJEKCZAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CCC(=O)C(C)C
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)
