3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
3.5733 -0.8713 -0.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 1.8401 1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8967 -0.3017 2.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9219 -1.8291 0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2615 -2.5269 -2.8438 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4081 -1.3853 0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6830 3.1323 -0.6073 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 3.9170 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 -1.8869 0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3854 3.2356 -0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7739 0.8907 -0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6167 -2.3662 -0.7804 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7011 -2.1523 1.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0736 0.4834 1.2084 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4895 0.4470 -0.2123 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4920 -0.0927 1.2325 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5588 -1.4367 0.5075 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9181 -1.3384 -0.8782 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0319 0.8639 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8743 -2.6929 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 -0.0883 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 2.2024 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3173 0.3009 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6508 1.6423 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3605 2.5945 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3742 -0.7142 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7889 -0.2900 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 2.0665 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1223 1.0512 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 -1.2426 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4670 1.4401 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1389 -0.8508 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4716 0.4877 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5207 -2.6995 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2073 -1.8301 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0551 1.1124 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 -0.0676 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2112 0.6143 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0568 -2.2021 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4745 -0.6430 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2796 -3.4173 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8767 -3.1026 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6753 2.3408 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8243 0.5526 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3730 -1.1607 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3734 -2.1597 -2.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 -1.4401 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2656 4.0025 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7393 2.4814 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 4.0798 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9428 -2.8444 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4057 -3.3290 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9903 -3.1202 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8080 1.8513 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3338 -3.0236 -0.6537 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-[(2S,3R,4R,5S,6R)-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)/t7-,14-,19+,20-,21+/m1/s1
4.3 InChIKey
DGQLVPJVXFOQEV-JNVSTXMASA-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
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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)
