3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
3.2986 -1.1303 -0.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6215 0.9229 0.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9254 0.8036 -0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2722 -1.4695 1.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1647 0.3984 -2.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 3.7269 0.3396 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 -2.2655 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4871 2.5923 0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8487 1.6147 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5851 0.3989 0.1942 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5399 -1.1216 0.3500 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6643 0.8611 -0.9364 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0851 -1.5963 0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2567 0.2949 -0.7594 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9795 -3.1189 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2676 1.0542 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 0.0542 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4616 -0.0798 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5108 1.3235 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 2.3208 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 2.4589 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2440 -0.9962 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8240 0.2732 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7763 -1.1521 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9786 1.4795 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0565 -2.1316 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2166 0.4073 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4436 -1.9934 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0224 -0.7267 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3086 -3.2035 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2904 0.8805 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0394 -1.5905 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6543 1.9566 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6441 -1.2313 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6868 0.5005 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9280 -3.4260 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4080 -3.5464 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4856 -3.5568 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4809 0.4735 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3812 -2.4351 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5896 0.7588 -2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9124 -1.0674 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3302 3.1954 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 -3.1256 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1035 -0.6171 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4654 4.3635 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4445 -3.4720 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8642 -4.0552 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2935 -3.0302 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2074 2.3371 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 39 1 0 0 0 0
4 11 1 0 0 0 0
4 40 1 0 0 0 0
5 12 1 0 0 0 0
5 41 1 0 0 0 0
6 21 1 0 0 0 0
6 46 1 0 0 0 0
7 24 2 0 0 0 0
8 25 2 0 0 0 0
9 27 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 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
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 24 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 45 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,8-dihydroxy-3-methyl-6-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21?/m0/s1
4.3 InChlKey
DTTVUKLWJFJOHO-NXTHJCGOSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O
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
