3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
2.7532 -1.8131 -2.5953 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6561 1.2896 -1.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6650 1.6983 1.6052 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2459 0.1350 -2.5808 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 -1.8963 0.9868 N 0 0 2 0 0 0 0 0 0 0 0 0
3.5187 0.2996 -1.9281 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8088 -1.2352 -0.3095 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3216 -0.9606 -0.3123 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9068 -2.1474 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 -0.0507 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6954 -2.8867 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6052 -0.5295 -0.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7152 -2.4623 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7767 -1.3458 1.0076 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7822 0.3710 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 -0.9271 -1.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4709 1.0610 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5347 0.6477 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1491 -1.9465 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6310 0.9351 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0152 2.3148 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1720 2.2046 1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 0.6522 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5227 1.6436 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8572 2.8892 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0140 -1.6686 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6449 1.3444 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 2.3837 2.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 -1.9486 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 -1.8138 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4948 -2.8260 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 0.4158 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 0.7123 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4764 -3.7687 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 -3.2170 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 -1.2106 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8067 -2.9516 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 -3.2332 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6126 -0.6932 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9759 0.6035 -2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4526 -2.6490 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 0.4151 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5477 2.8374 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0626 2.6689 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 2.4999 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2698 3.8744 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9923 -2.1364 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7668 -0.9750 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5150 1.8791 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9520 0.3333 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 1.8889 -3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5597 2.3301 3.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 1.9133 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4128 3.4406 2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 23 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
17 21 2 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
19 26 2 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
24 45 1 0 0 0 0
25 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
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
4.2 InChI
InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1
4.3 InChIKey
MUVGVMUWMAGNSY-VKCGGMIFSA-N
4.4 Canonical SMILES
COC=C(C1CC2C3(CCN2CC1C=C)C4=CC=CC=C4NC3=O)C(=O)OC
4.5 Isomeric SMILES
CO/C=C(\[C@H]1C[C@H]2[C@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=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)
