3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
4.5587 -3.2201 1.2030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 0.9692 -2.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 -1.4748 1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 2.0015 -2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 2.5685 0.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2696 2.4752 -0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0910 -1.3452 1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7853 2.3725 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5471 1.8072 3.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0389 -1.2757 -1.4107 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7112 1.4603 2.3442 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5873 -0.9737 -0.9851 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5594 0.5649 -1.0694 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4637 -1.5094 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9364 -1.0897 -0.5454 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9458 -1.4865 -0.4651 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0271 0.4017 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 1.0622 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0274 -1.6258 0.4195 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0985 1.2383 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3515 -0.7865 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8946 0.6172 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3496 -0.9175 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 1.1124 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3947 0.4269 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2837 -1.8410 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7148 -1.8666 -2.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5333 -1.5808 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 1.3529 2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6394 1.0775 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7590 -0.9220 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8115 0.4068 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3697 -1.3917 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5086 -2.6063 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6310 -1.1748 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1179 -1.5472 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 -2.5569 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 -2.6990 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4409 1.9396 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1688 -2.8745 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7149 -1.2288 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0567 -1.8447 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9538 -1.3035 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3986 -2.9128 -2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5916 -1.8426 -3.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4807 -0.5313 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3493 2.8992 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4010 2.8414 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6814 -1.4256 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7759 0.9071 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3370 1.0718 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1475 1.9449 3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7228 2.6271 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 13 1 0 0 0 0
2 39 1 0 0 0 0
3 19 1 0 0 0 0
3 46 1 0 0 0 0
4 18 2 0 0 0 0
5 20 1 0 0 0 0
5 47 1 0 0 0 0
6 24 1 0 0 0 0
6 48 1 0 0 0 0
7 21 2 0 0 0 0
8 30 1 0 0 0 0
8 53 1 0 0 0 0
9 29 2 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 29 1 0 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 21 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
22 29 1 0 0 0 0
23 25 1 0 0 0 0
23 28 2 0 0 0 0
24 25 1 0 0 0 0
25 30 2 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 31 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
4.2 InChI
InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/m0/s1
4.3 InChIKey
GUXHBMASAHGULD-SEYHBJAFSA-N
4.4 Canonical SMILES
CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O
4.5 Isomeric SMILES
CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O
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)
