3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 44 0 0 0 0 0 0 0999 V2000
-5.8814 0.1351 -0.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8197 -1.9787 0.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5730 1.3185 0.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0451 -0.9663 0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3863 1.1747 0.2931 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.3585 2.4340 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5468 2.5247 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2692 -0.0015 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3949 1.2966 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7439 0.0555 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 1.2225 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 -1.1703 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5220 0.0863 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8819 -1.1380 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7924 1.3880 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5457 -1.0894 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5260 0.2366 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9199 -0.9670 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9248 0.1389 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6586 -2.2923 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0614 -1.2723 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6842 -1.0142 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 -2.2291 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9107 2.1080 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3078 3.2877 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6554 2.4061 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2169 2.5823 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1189 3.4309 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 2.1973 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0136 -2.1153 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2812 2.3355 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 -2.0638 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1831 -3.2517 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5885 -1.7199 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6788 -1.3894 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6290 -3.1361 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3993 -1.8579 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3577 3.0416 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0219 2.3495 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6426 1.5864 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
23 36 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
M CHG 1 5 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-ol
4.2 InChI
InChI=1S/C19H15NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,6-9H,4-5,10H2,1H3/p+1
4.3 InChIKey
OEGWOBMNQDATKP-UHFFFAOYSA-O
4.4 Canonical SMILES
COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O
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)
