3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
0.4565 -2.4568 -0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 2.0187 -0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2514 2.8113 -0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4814 0.5643 1.3423 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7618 1.5462 -0.2845 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4401 -1.6779 0.4734 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3249 -0.3031 0.0369 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8111 -0.7203 -0.6418 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8033 -0.7419 1.5081 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3352 -1.0643 -1.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2846 -0.5646 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6894 -0.5508 -1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5604 -2.8244 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0329 0.5231 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8233 -0.6676 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4247 1.2404 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6056 0.4686 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8357 1.6615 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 -1.8949 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9873 0.4345 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2913 1.5136 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8324 -1.9556 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 -0.8006 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4791 3.4409 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3584 -2.0911 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7448 -1.0077 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 -1.1151 2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3483 -1.0159 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 -1.4791 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0113 0.2401 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6150 0.4775 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9556 -1.1628 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 -3.5211 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 -3.3949 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7348 1.6919 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 2.6001 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 -2.7952 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5836 1.3236 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4087 1.4908 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8782 2.3508 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7137 0.5849 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3308 -2.9079 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6858 -0.8722 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 4.4577 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5524 3.5120 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 2.9231 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 16 2 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
4 9 1 0 0 0 0
4 14 2 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,2S,4S,7R,8S)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
4.2 InChI
InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1
4.3 InChIKey
BIGABVPVCRHEES-NWPJSNQLSA-N
4.4 Canonical SMILES
CCC1=NC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC
4.5 Isomeric SMILES
CCC1=N[C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)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)
