3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
3.6837 -0.8340 -0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3835 -0.4372 2.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4271 0.9998 0.8123 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2494 -2.4074 1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 -2.3105 -2.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4332 -1.3797 0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7440 3.1601 -0.3818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1543 3.9622 -0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0514 -1.8727 0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3250 3.2887 -0.3364 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7332 0.9501 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5719 -2.2611 -0.9767 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -2.1717 1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1232 0.4475 1.3195 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5303 0.4541 -0.1026 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5810 -0.0347 1.3090 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7676 -1.3076 0.4709 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0568 -1.2019 -0.8890 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0750 0.8807 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 -2.5089 -1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 -0.0726 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 2.2292 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2794 0.3254 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 1.6768 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4166 2.6302 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3446 -0.6911 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7564 -0.2575 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0142 2.1104 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0794 1.0940 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 -1.2111 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4214 1.4917 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1115 -0.8103 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4337 0.5381 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5073 -2.6784 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1879 -1.7906 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0983 1.1564 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0560 1.4538 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8943 -0.2325 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 -1.5014 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5318 -0.4249 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5600 -3.3131 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0982 -2.8278 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7498 -0.3634 3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3429 0.6752 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7683 -2.4771 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4860 -2.0213 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 -1.4532 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3334 4.0377 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6855 2.5408 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7996 4.1301 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9450 -2.8705 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3973 -3.3076 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9653 -3.0608 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7597 1.9169 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2942 -2.9207 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 17 1 0 0 0 0
4 45 1 0 0 0 0
5 20 1 0 0 0 0
5 46 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 22 1 0 0 0 0
7 48 1 0 0 0 0
8 25 1 0 0 0 0
8 50 1 0 0 0 0
9 26 2 0 0 0 0
10 28 2 0 0 0 0
11 33 1 0 0 0 0
11 54 1 0 0 0 0
12 35 1 0 0 0 0
12 55 1 0 0 0 0
13 35 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 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 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
22 25 2 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
26 27 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 29 1 0 0 0 0
29 31 2 0 0 0 0
30 32 1 0 0 0 0
30 34 1 0 0 0 0
31 33 1 0 0 0 0
31 49 1 0 0 0 0
32 33 2 0 0 0 0
32 35 1 0 0 0 0
34 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
4.2 InChI
InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)
4.3 InChIKey
DGQLVPJVXFOQEV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)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)
