3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
0.0876 3.3642 -0.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 3.6304 -0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5939 -2.3212 0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6303 2.2950 0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 -1.3914 1.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8838 -1.6048 -1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6270 -3.2247 -1.0147 O 0 5 0 0 0 0 0 0 0 0 0 0
1.7011 -3.1573 1.1783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3241 -2.6965 0.0781 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0987 0.8854 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0049 -0.2137 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3269 0.6211 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7196 2.1519 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7747 -0.7257 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5154 -1.5196 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4044 -0.0151 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 2.3230 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -1.7718 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9584 1.2594 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 1.6142 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1458 -1.0301 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1896 4.2844 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7020 1.2994 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1052 -0.0241 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 -1.0651 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8463 -2.9673 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 -2.8066 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0307 1.4222 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 2.6674 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 4.9472 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0872 4.8912 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1624 -0.2720 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1759 3.1538 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0908 -4.0139 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9678 -2.9340 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6998 -2.5011 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5027 -2.0963 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 23 1 0 0 0 0
4 33 1 0 0 0 0
5 25 1 0 0 0 0
5 37 1 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 25 1 0 0 0 0
17 19 1 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
20 23 2 0 0 0 0
20 29 1 0 0 0 0
21 24 2 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 24 1 0 0 0 0
24 32 1 0 0 0 0
26 34 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
M CHG 2 7 -1 9 1
4. International Nomenclature & Identifiers
4.1 IUPAC Name
10-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
4.2 InChI
InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)
4.3 InChIKey
PADIFGYTAXNCRK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)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)
