3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
30 32 0 1 0 0 0 0 0999 V2000
4.3358 -0.9578 0.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 -2.6162 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0193 1.6780 -0.0578 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7368 2.7194 -0.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 1.5075 -0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9458 -1.3147 0.0413 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6203 -0.5844 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0445 -0.4218 0.6398 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5751 0.7546 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2822 -1.7887 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6269 -1.3930 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0032 1.0068 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9165 -0.6771 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7084 1.4976 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9561 0.7141 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1108 -1.4065 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1890 1.3774 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 -0.7424 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3762 0.6471 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8810 -2.2091 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9026 -0.3551 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1654 -2.4361 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 -2.3727 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4768 -0.9466 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 2.4970 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5377 -0.8965 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1078 -2.4909 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2459 2.4602 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2626 -1.3094 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3319 1.1623 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 26 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,4R)-3-hydroxy-4-methyl-3,4-dihydro-1H-benzo[g]quinoline-2,5,10-trione
4.2 InChI
InChI=1S/C14H11NO4/c1-6-9-10(15-14(19)11(6)16)13(18)8-5-3-2-4-7(8)12(9)17/h2-6,11,16H,1H3,(H,15,19)/t6-,11-/m1/s1
4.3 InChIKey
SZPJSZDUSLSXDF-KSBSHMNSSA-N
4.4 Canonical SMILES
CC1C(C(=O)NC2=C1C(=O)C3=CC=CC=C3C2=O)O
4.5 Isomeric SMILES
C[C@H]1[C@H](C(=O)NC2=C1C(=O)C3=CC=CC=C3C2=O)O
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)