3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
2.4373 3.3804 -1.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0464 3.2111 0.8734 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 0.7204 0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5496 -0.1775 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 -0.2802 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1150 -1.5033 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 -1.5664 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 1.7998 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9146 0.1506 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 -0.8828 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0230 -2.5080 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1647 -0.0511 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1949 -2.6388 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3819 -2.1890 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 1.4331 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0410 -1.1308 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8186 2.8562 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5607 -2.4125 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -0.5945 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7779 1.6970 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6798 0.6861 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6021 1.1251 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1756 1.3546 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0999 2.3224 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7027 -3.5260 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 0.9299 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8388 -3.6364 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0945 -2.9818 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7307 2.2422 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1066 -0.9799 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2604 -3.2394 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9419 -1.3716 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1390 2.6921 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7464 0.8908 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 4.0738 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 35 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
4 6 2 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 12 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 13 2 0 0 0 0
8 17 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
10 19 2 0 0 0 0
11 14 2 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 18 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 20 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 21 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-(11H-benzo[a]fluoren-11-yl)acetic acid
4.2 InChI
InChI=1S/C19H14O2/c20-18(21)11-17-15-8-4-3-7-14(15)16-10-9-12-5-1-2-6-13(12)19(16)17/h1-10,17H,11H2,(H,20,21)
4.3 InChIKey
GQNBDGXKDJSVGQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC3=C2C(C4=CC=CC=C34)CC(=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)
