3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-5.4140 0.4799 1.3280 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3092 -3.1205 0.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8702 2.6663 0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0304 -2.6776 -0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5861 -0.8701 -1.5462 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4585 1.3917 -2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 -2.1400 -0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6048 3.0280 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9309 -1.7662 -0.8117 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2467 0.0661 0.6224 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9206 -1.3634 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 1.0128 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6550 -1.8903 0.3559 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7208 0.4613 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5057 -0.9055 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6296 1.3467 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2054 -1.3491 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6418 0.1261 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6627 0.8897 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 -0.4577 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2304 -0.9556 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7913 1.8431 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1063 1.4726 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3604 -0.0041 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1484 1.3466 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6513 -0.4628 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2272 2.2388 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7236 0.4298 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5120 1.7777 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2576 -2.6142 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7579 -2.0455 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8051 -1.4071 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 1.2174 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 1.9801 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 -2.1410 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1039 -0.1943 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 -2.9121 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3033 2.2065 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9753 1.8207 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6186 2.9687 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8763 -3.1350 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0884 3.2943 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7290 0.0828 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2336 0.8084 -2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3485 2.4706 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2755 -2.4024 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 -3.6518 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5560 -2.4880 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 36 1 0 0 0 0
2 13 1 0 0 0 0
2 37 1 0 0 0 0
3 16 1 0 0 0 0
3 40 1 0 0 0 0
4 17 1 0 0 0 0
4 41 1 0 0 0 0
5 18 2 0 0 0 0
6 23 1 0 0 0 0
6 44 1 0 0 0 0
7 21 2 0 0 0 0
8 22 2 0 0 0 0
9 26 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 42 1 0 0 0 0
28 29 1 0 0 0 0
28 43 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(7S,9S)-6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
4.2 InChI
InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3/t10-,21-/m0/s1
4.3 InChIKey
IBZGBXXTIGCACK-CWKPULSASA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1C(=O)C3=C(C4=C(CC(CC4O)(C(=O)CO)O)C(=C3C2=O)O)O
4.5 Isomeric SMILES
COC1=CC=CC2=C1C(=O)C3=C(C4=C(C[C@](C[C@@H]4O)(C(=O)CO)O)C(=C3C2=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)
