3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
1.6176 2.9168 -0.0890 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6527 -2.0759 -0.0770 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1680 -1.1835 0.0888 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1952 3.4419 1.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0318 -2.3150 1.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8115 -0.8859 -1.3830 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0526 3.0980 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 3.4887 -1.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 -3.3647 -0.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7352 -1.3248 -0.6934 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 -2.6231 0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9376 -0.4487 1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5278 1.7932 0.0394 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 0.6508 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1621 -0.7544 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 1.1879 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2544 -1.0303 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -1.5811 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5760 -0.4549 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4594 -1.2913 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1303 1.4777 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4186 0.3516 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 0.9270 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8447 -2.6615 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 -2.3727 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 2.5587 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4239 0.7604 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4701 1.4294 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 2.7946 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 3.0544 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3369 -2.7608 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3248 -1.2797 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 16 1 0 0 0 0
2 5 1 0 0 0 0
2 9 2 0 0 0 0
2 10 2 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
3 11 2 0 0 0 0
3 12 2 0 0 0 0
3 19 1 0 0 0 0
4 30 1 0 0 0 0
5 31 1 0 0 0 0
6 32 1 0 0 0 0
13 23 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 21 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-aminonaphthalene-1,3,6-trisulfonic acid
4.2 InChI
InChI=1S/C10H9NO9S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
4.3 InChIKey
GFPQSWFFPRQEHH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C2C=C(C(=CC2=C(C=C1S(=O)(=O)O)S(=O)(=O)O)N)S(=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)