3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-2.2194 -2.8856 -1.0113 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 1.0589 1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9391 -1.1924 -1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8572 0.2654 -2.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 1.5088 -1.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9897 0.4188 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1376 3.0099 0.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5151 -1.5480 1.5929 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.0606 0.1055 0.7797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0740 -0.9158 0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3931 -0.4228 0.1229 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3158 -2.0131 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1237 -1.9471 0.0269 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0602 -0.0748 2.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2161 1.5978 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3220 -0.5865 2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7319 -0.0816 0.8271 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1952 -0.2926 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 0.1264 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 1.9438 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 1.0110 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6595 0.2665 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8245 -2.1762 1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0995 0.4297 -1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8890 -0.8532 -2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7390 1.5122 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4284 1.7349 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 -3.0140 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3562 -1.8247 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1893 -2.4085 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8039 -0.8161 2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 0.8440 2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 2.2394 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2728 1.9439 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 0.2192 2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 -1.0562 3.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1093 -0.9192 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6435 -1.4554 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 -2.9319 0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9617 -2.7041 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5570 0.6961 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 1.8381 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 -1.7812 -3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7364 -0.2207 -2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9440 -0.3874 -2.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5703 1.9144 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0109 0.4976 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6113 2.1515 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4666 1.9103 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 2.4886 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4450 1.8456 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 17 1 0 0 0 0
2 42 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 19 2 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 20 2 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
22 24 2 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,4'R,6S,10R,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
4.2 InChI
InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15-,17+,18+,19+/m0/s1
4.3 InChIKey
FSXRARBVZZKCGJ-WPLONRSQSA-N
4.4 Canonical SMILES
CN1CCC23C1(CC(C24C(C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC
4.5 Isomeric SMILES
CN1CC[C@@]23[C@@]1(C[C@@H]([C@@]24[C@H](C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC
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)
