3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
2.4955 -0.3804 2.2787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 -2.7316 -1.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 2.1920 1.5871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0508 -0.1352 3.2886 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 0.5277 -2.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0697 1.4384 2.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1978 3.3493 -1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9984 2.4486 0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0658 -1.1690 -0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8987 3.3819 -1.1687 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5773 -1.3248 0.2455 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4682 -0.1950 1.3020 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2633 -1.5560 -0.5726 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9448 -1.7590 0.3655 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7595 -1.0677 -0.7144 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0545 -0.5453 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1455 -0.2930 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6116 1.1995 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6692 0.3177 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2558 -2.0872 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1108 1.4465 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 0.3449 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2047 -0.9705 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1202 0.2103 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2026 -2.4623 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1339 -0.9788 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 -3.3682 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 2.8135 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1771 -1.0529 -1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0199 1.2605 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0646 -0.0041 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9877 1.1503 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 -2.2730 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0773 -0.7250 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7229 -2.6119 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 -1.7883 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4926 0.3873 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5973 -3.4808 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6061 -2.5406 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9609 -3.3015 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2351 -2.6059 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0281 -1.6300 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2162 0.0621 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1091 -1.1974 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8971 -4.1744 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 -3.6662 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3291 3.0586 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2546 -1.9302 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3268 1.3881 2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8084 -0.0880 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6818 1.9621 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0468 2.8975 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 4.3226 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6969 3.0348 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 37 1 0 0 0 0
2 13 1 0 0 0 0
2 38 1 0 0 0 0
3 18 1 0 0 0 0
3 47 1 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
6 22 1 0 0 0 0
6 49 1 0 0 0 0
7 28 2 0 0 0 0
8 30 1 0 0 0 0
8 54 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 28 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
18 21 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 27 2 0 0 0 0
21 28 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
4.2 InChI
InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1
4.3 InChIKey
XIYOPDCBBDCGOE-IWVLMIASSA-N
4.4 Canonical SMILES
CN(C)C1C2C(C3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O
4.5 Isomeric SMILES
CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)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)
