3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
-4.7108 1.0869 -0.9776 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5804 -2.5293 1.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9081 -2.9983 -0.8234 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0438 1.8757 0.1835 N 0 3 0 0 0 0 0 0 0 0 0 0
2.1997 -1.0765 -0.2121 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3507 1.4879 -0.3819 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2111 0.0854 0.2252 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3433 2.4090 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8300 -0.4454 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8050 1.9921 -0.3144 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2875 0.5486 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3574 -0.7694 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 0.1683 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3394 2.2799 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0410 2.7764 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 -0.2489 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6881 1.0684 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3804 2.4192 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9103 0.3315 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3319 -2.2245 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 -1.0063 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2759 0.6805 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5286 -2.0179 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2453 -0.3194 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8748 -1.6481 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 -3.9256 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0947 1.4212 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2575 0.1570 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3620 3.3941 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5288 2.5268 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 -0.7488 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5849 -1.3360 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8626 2.9309 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 1.3889 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7718 3.0733 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 2.5965 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7452 3.8093 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2917 -0.8263 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 3.1704 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6736 -1.9299 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5804 1.7125 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2403 -3.0528 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2984 -0.0543 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6432 -2.4097 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8365 -4.0340 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9731 -4.4439 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4435 -4.3574 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 20 2 0 0 0 0
4 8 1 0 0 0 0
4 11 2 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 17 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 2 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
M CHG 1 4 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (15R,16S,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate
4.2 InChI
InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1
4.3 InChIKey
WYTGDNHDOZPMIW-VBNZEHGJSA-O
4.4 Canonical SMILES
CC1C2C[N+]3=C(CC2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4
4.5 Isomeric SMILES
C[C@H]1[C@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4
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)
