3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
4.0331 -0.9129 -0.9482 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0883 -1.9496 -2.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2494 2.9394 0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 3.1730 -1.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1183 -2.0526 0.8179 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.6791 -0.2313 -2.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4639 -0.7097 0.7054 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8251 -1.0222 0.0716 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4770 0.2291 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4145 -1.1561 0.9141 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8591 0.2714 0.6410 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2157 -2.3718 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3472 -2.0317 1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9415 -2.8778 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8516 0.0641 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9827 -1.7411 -0.4061 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7793 -1.1642 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 1.0373 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3085 0.4879 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3479 0.6437 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 -3.1296 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8197 0.4381 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2545 1.4828 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7857 2.4996 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3071 1.6538 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7562 2.0701 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 4.3603 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6197 -0.2931 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 1.2363 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5946 -0.0858 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2566 -1.0515 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 0.7421 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5510 -3.0926 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0183 -2.2764 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 -3.0499 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1564 -1.6344 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 -2.7324 2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7770 -3.9424 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1984 -1.8124 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 -0.0921 -2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0072 0.3285 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3562 -3.1245 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8377 -3.8810 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 -3.4452 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5818 0.9570 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5992 1.8005 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7114 2.1241 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5023 2.8570 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1140 4.8310 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 4.5803 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4671 4.7522 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 17 2 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 24 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 23 2 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 46 1 0 0 0 0
25 26 2 0 0 0 0
25 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
methyl (1S,4aS,5aS,6R,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
4.2 InChI
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21+/m0/s1
4.3 InChIKey
JMIAZDVHNCCPDM-QLMFUGSGSA-N
4.4 Canonical SMILES
CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
4.5 Isomeric SMILES
C[C@H]1[C@@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=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)
