3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
1.2618 2.8032 0.6226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9308 1.9282 -2.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9375 3.3326 0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1500 -0.3343 1.3823 N 0 0 2 0 0 0 0 0 0 0 0 0
2.0738 0.2995 -1.4765 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0627 0.0370 0.6359 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1991 -0.8420 0.3877 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0362 1.1721 -0.4675 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7440 -0.5366 -1.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4317 0.9673 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 0.5160 2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 -0.2253 2.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3198 -0.8221 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 -0.8286 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0142 1.1516 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3885 -1.0941 1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0132 2.5628 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0152 -1.3485 -2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 -0.6468 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9686 -1.1271 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5700 -1.8477 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4110 -1.4434 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0290 -2.6847 -2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7165 -2.6426 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 -2.4367 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 4.0901 1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0166 -1.9120 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4549 1.2955 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2149 1.5456 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3916 1.5835 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6833 0.3407 2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 -1.2032 3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9498 0.3581 3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 -0.8110 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1105 -0.6043 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2435 -2.1197 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4795 -0.8267 -2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0210 -1.3694 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7788 0.3411 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8656 -2.0489 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1362 -1.2991 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 -3.2063 -2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5588 -3.2850 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8803 -3.4212 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5351 -3.0509 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 4.2120 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 4.8787 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 4.1532 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 26 1 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 19 1 0 0 0 0
13 21 2 0 0 0 0
14 20 2 0 0 0 0
14 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 23 2 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
24 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (1S,10R,12S,19S)-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
4.2 InChI
InChI=1S/C21H22N2O3/c1-3-19-9-6-11-23-12-10-20(16(19)23)14-7-4-5-8-15(14)22-17(24)21(20,13-19)18(25)26-2/h3-9,16H,1,10-13H2,2H3,(H,22,24)/t16-,19-,20+,21+/m0/s1
4.3 InChIKey
JTSSMMKHJYRYEG-VRXWPRPYSA-N
4.4 Canonical SMILES
COC(=O)C12CC3(C=CCN4C3C1(CC4)C5=CC=CC=C5NC2=O)C=C
4.5 Isomeric SMILES
COC(=O)[C@]12C[C@@]3(C=CCN4[C@@H]3[C@@]1(CC4)C5=CC=CC=C5NC2=O)C=C
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)
