3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
1.3062 3.3319 0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 3.4783 0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3165 -2.3319 -0.8774 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6376 2.2543 0.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4943 -1.2180 3.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5948 0.6247 -2.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2487 -2.6290 1.7885 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 -1.2805 -2.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1982 -0.2560 0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1395 1.0190 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6161 0.9356 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0253 -0.0639 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6251 1.1377 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 -0.1224 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 2.2179 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 2.2806 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3029 -1.2018 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -1.2774 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9028 -0.0001 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0859 1.2136 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9577 -0.2523 1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6317 -0.3273 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0886 -2.3450 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2884 0.0584 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4689 -2.2824 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0675 -1.0833 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5708 -1.4907 2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8287 -0.3900 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7561 0.9360 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1261 1.8309 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8258 -1.0537 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8981 -0.2829 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3929 0.6352 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1107 -1.2296 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1697 0.5367 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6460 -3.2919 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7808 0.9804 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0778 -3.1697 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1423 -1.0372 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7230 4.0652 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 3.4103 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8714 -2.0362 3.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7274 0.5593 -3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 40 1 0 0 0 0
2 16 1 0 0 0 0
2 41 1 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 27 1 0 0 0 0
5 42 1 0 0 0 0
6 28 1 0 0 0 0
6 43 1 0 0 0 0
7 27 2 0 0 0 0
8 28 2 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 23 2 0 0 0 0
19 20 1 0 0 0 0
19 24 2 0 0 0 0
21 27 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 28 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 25 1 0 0 0 0
23 36 1 0 0 0 0
24 26 1 0 0 0 0
24 37 1 0 0 0 0
25 26 2 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid
4.2 InChI
InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)
4.3 InChIKey
PWIGYBONXWGOQE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3)CN(CC(=O)O)CC(=O)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)
