3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
1.9320 -0.5083 -0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 -1.0606 1.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3491 -0.2379 3.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9015 -1.1518 2.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2538 -0.5371 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8059 0.7005 0.9864 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2169 3.2047 0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0683 -1.4670 0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1617 4.2521 -0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1417 -2.1548 -1.8442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 -0.9911 -0.0024 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3823 -0.4982 -0.9992 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3818 -0.4979 1.4218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5121 -0.9086 2.3663 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8769 -0.5304 1.7951 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0145 -0.9922 0.3447 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6758 0.9681 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6086 -1.3862 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8553 1.3889 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7905 -0.9709 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8908 0.3979 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2695 1.9382 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5589 -2.6773 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0796 2.7457 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8928 -1.8302 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 3.2910 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 3.6935 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6584 -3.5324 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8227 -3.1099 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0620 4.3048 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7001 -1.2132 -1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0026 -0.6296 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 -2.0888 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0108 -0.5706 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 0.5904 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 -1.9813 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0396 0.5516 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0123 -2.0916 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 1.6393 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7489 -2.0290 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 -3.0274 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3889 0.7201 3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7781 -2.1148 2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3081 4.7462 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6040 -4.5287 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6748 -3.7819 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4224 4.1054 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 5.3190 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8491 2.4818 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0451 -0.5339 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -0.7256 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3550 -1.1748 -2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8628 0.4194 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 4.9157 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
6 21 2 0 0 0 0
7 24 1 0 0 0 0
7 49 1 0 0 0 0
8 25 1 0 0 0 0
8 50 1 0 0 0 0
9 30 1 0 0 0 0
9 54 1 0 0 0 0
10 31 2 0 0 0 0
11 12 1 0 0 0 0
11 13 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
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
22 26 2 0 0 0 0
22 39 1 0 0 0 0
23 28 2 0 0 0 0
23 41 1 0 0 0 0
24 27 2 0 0 0 0
25 29 2 0 0 0 0
26 27 1 0 0 0 0
26 30 1 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-6-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl] acetate
4.2 InChl
InChI=1S/C22H22O10/c1-8(24)31-22-20(30)18(28)19(29)21(32-22)14-10-3-2-4-12(25)15(10)17(27)16-11(14)5-9(7-23)6-13(16)26/h2-6,14,18-23,25-26,28-30H,7H2,1H3/t14-,18-,19-,20+,21+,22+/m0/s1
4.3 InChlKey
WLMRFFFLFIPZEO-SFXGZIOESA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)[C@H]2C3=C(C(=CC=C3)O)C(=O)C4=C2C=C(C=C4O)CO)O)O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
