3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 59 0 1 0 0 0 0 0999 V2000
5.1767 3.6899 0.0306 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9054 -0.7564 0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1303 2.2894 0.7915 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 -3.3338 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5432 1.2809 1.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 -1.5441 0.0216 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1371 1.2532 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4507 -3.0064 -1.3563 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5527 -1.2092 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 -1.1774 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3089 -2.5195 0.0185 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2403 0.0295 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1606 -2.2817 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 0.0571 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6905 -2.3477 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9016 -0.1774 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6528 0.0859 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4734 -1.1815 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 0.1838 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4835 1.2367 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4276 1.1528 -0.0232 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5153 -1.1401 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9152 0.6922 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3736 -2.1229 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3039 1.3229 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9059 -1.6744 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7142 1.6261 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1692 2.4455 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 2.4978 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7026 0.5744 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7948 1.4274 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8519 2.6271 -1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7644 -3.2741 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2152 -2.8946 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2029 -2.9077 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2753 -3.2719 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 -2.1664 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7769 -1.4075 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3843 -1.0635 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7412 1.7622 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1798 -1.9526 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9918 -2.5689 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9225 -2.3123 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -3.1491 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9588 0.7825 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8251 2.1177 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6150 3.3825 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2160 0.7941 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1348 2.4474 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2143 1.1333 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 1.9744 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8168 2.1638 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6922 3.4656 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9384 3.0473 -2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 26 1 0 0 0 0
2 30 1 0 0 0 0
3 21 1 0 0 0 0
3 51 1 0 0 0 0
4 24 2 0 0 0 0
5 30 2 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 24 1 0 0 0 0
7 14 2 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 17 2 0 0 0 0
12 20 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 23 2 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 28 2 0 0 0 0
21 27 1 0 0 0 0
21 30 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 40 1 0 0 0 0
25 29 2 0 0 0 0
25 31 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 32 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
4.2 InChI
InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1
4.3 InChIKey
ZVYVPGLRVWUPMP-FYSMJZIKSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O
4.5 Isomeric SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)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)
