3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
3.8547 -0.8407 1.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1840 2.7204 -1.4346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7507 3.0022 0.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 -1.6069 -0.8056 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.9568 1.2534 0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6171 -1.3062 -0.4497 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4502 0.1941 -0.7276 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5199 -2.0699 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0441 0.6925 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 -1.5452 1.0745 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0724 -0.3066 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4815 0.9448 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 0.0379 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9162 -3.0155 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8300 -2.5209 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4542 -0.8751 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0939 0.4088 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1559 -2.2018 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6611 -0.1759 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 2.3374 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3173 1.1524 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0165 -0.5523 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2593 2.1287 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9712 0.4121 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5959 1.7324 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5743 -1.6213 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 0.3390 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5916 -1.9195 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5964 -3.1444 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8042 1.5593 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 1.0549 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8279 -1.1851 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1029 -3.1241 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0372 -3.6147 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7890 -3.4332 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5463 -3.5320 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8717 0.8931 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9276 -2.9621 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 2.1075 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3245 -1.5782 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9671 3.1569 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0165 0.1260 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4263 3.6220 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3528 2.4664 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 20 1 0 0 0 0
2 43 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 39 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 26 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 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 14 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
12 17 2 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 37 1 0 0 0 0
18 38 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 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 44 1 0 0 0 0
M CHG 1 4 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
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-carboxylic acid
4.2 InChI
InChI=1S/C20H18N2O3/c1-11-15-9-22-7-6-13-12-4-2-3-5-17(12)21-19(13)18(22)8-14(15)16(10-25-11)20(23)24/h2-7,10-11,14-15H,8-9H2,1H3,(H,23,24)/p+1
4.3 InChIKey
UFDPRYZHVYKRKM-UHFFFAOYSA-O
4.4 Canonical SMILES
CC1C2C[N+]3=C(CC2C(=CO1)C(=O)O)C4=C(C=C3)C5=CC=CC=C5N4
4.5 Isomeric SMILES
-
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)
