3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
-2.6717 1.7820 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 1.7825 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7582 4.3322 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 4.3326 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3289 -3.8626 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3293 -3.8621 -0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8079 -0.8013 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 -0.8013 0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7402 -3.0499 -0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7404 -3.0497 0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 0.4966 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 0.4968 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3963 -0.7169 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3966 -0.7167 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 3.0428 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 3.0429 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 1.7697 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 1.7699 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6964 -1.9238 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6969 -1.9238 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5077 -2.0464 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5079 -2.0463 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3967 4.2563 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 4.2565 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0090 -1.7894 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0092 -1.7892 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6970 5.4632 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 5.4634 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1777 -2.8177 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1779 -2.8174 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9343 -4.1364 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9347 -4.1361 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1814 -2.8949 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1819 -2.8949 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 0.0625 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3355 0.0625 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2631 -2.6225 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2398 -2.6430 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2414 -2.6424 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2619 -2.6227 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 -1.2202 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2865 -1.1743 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2681 -1.2196 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2854 -1.1744 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 6.4093 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 6.4149 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4743 -3.6216 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4758 -3.6211 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4706 -2.2310 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4850 -2.2377 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4687 -2.2291 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4842 -2.2374 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1528 3.4476 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0333 5.2651 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7159 -4.7243 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6799 -4.7306 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7225 -4.7223 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6826 -4.7435 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7877 -4.7199 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5159 -3.3750 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 23 1 0 0 0 0
3 53 1 0 0 0 0
4 24 1 0 0 0 0
4 54 1 0 0 0 0
5 31 1 0 0 0 0
5 59 1 0 0 0 0
6 32 1 0 0 0 0
6 60 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
8 36 1 0 0 0 0
9 25 1 0 0 0 0
9 29 1 0 0 0 0
9 47 1 0 0 0 0
10 26 1 0 0 0 0
10 30 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 23 2 0 0 0 0
16 18 1 0 0 0 0
16 24 2 0 0 0 0
19 20 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 25 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 26 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
4.2 InChI
InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
4.3 InChIKey
KKZJGLLVHKMTCM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO
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)
