3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-6.8357 0.3503 -1.5282 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.5035 -2.4485 2.2278 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5200 -0.0137 0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8349 2.1453 -2.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8595 -1.4596 0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6175 -4.1241 -0.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 -0.0255 -1.3906 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5395 1.8055 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6489 2.7526 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 1.3307 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 2.0121 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 1.2979 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2404 1.4935 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 1.6903 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2495 0.8690 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 1.8264 2.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4500 0.8227 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 0.8500 -2.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7481 0.4201 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 0.6453 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 0.4162 -2.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0450 1.1452 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5255 -1.0256 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5727 -2.0817 0.0096 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9539 -0.6414 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6059 -3.1848 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3300 -0.4333 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4390 -1.4600 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1912 -1.0436 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3001 -2.0700 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6764 -1.8618 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4005 2.3428 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3762 0.9223 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 3.5895 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6600 3.1997 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9003 0.8978 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 2.2129 3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 0.4684 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0188 0.8143 -3.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 0.0698 -3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7402 1.0111 2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4983 0.1331 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7628 -0.5498 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5517 -1.5278 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 -2.4948 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6459 -3.7076 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8544 -2.7835 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3740 -1.6581 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0270 -1.0769 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2625 -0.8820 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9003 -2.7113 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6134 -4.8141 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 31 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 14 2 0 0 0 0
5 24 1 0 0 0 0
5 49 1 0 0 0 0
6 26 1 0 0 0 0
6 52 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 22 2 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
13-(2,4-difluoroanilino)-5-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
4.2 InChI
InChI=1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2/t18-/m1/s1
4.3 InChIKey
HXMGCTFLLWPVFM-GOSISDBHSA-N
4.4 Canonical SMILES
C1CC2=C(C=CC(=C2)NC3=C(C=C(C=C3)F)F)C(=O)C4=C1C=CC(=C4)OCC(CO)O
4.5 Isomeric SMILES
C1CC2=C(C=CC(=C2)NC3=C(C=C(C=C3)F)F)C(=O)C4=C1C=CC(=C4)OC[C@@H](CO)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)
