3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
1.0763 1.3641 -1.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7065 -1.1126 -1.7932 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 1.9415 -0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5520 -3.0080 0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8235 2.6836 -0.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3464 0.4025 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0854 1.5574 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8331 0.6185 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7354 -0.8467 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5903 -0.2176 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8961 -1.5103 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1110 -0.5021 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4302 -2.1367 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7287 0.1141 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1171 -2.4715 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0370 0.4428 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 -0.8500 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6495 0.8065 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 -1.8740 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5593 1.8162 2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5853 1.2564 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4895 -3.1848 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0503 1.4038 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6619 -1.1817 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3634 1.0692 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6684 -0.2208 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5016 3.6402 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5366 -0.5404 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7620 0.2762 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9449 2.4720 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6322 1.5628 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3936 0.6686 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -3.4808 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1683 2.5717 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5326 2.1940 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 0.9037 2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9874 1.1010 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1337 2.0896 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7895 0.3563 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8053 -3.5210 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1289 -4.0636 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3570 -2.8090 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9257 -2.1804 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1565 1.8087 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6916 -0.4789 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3140 1.9607 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1096 4.5357 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4049 3.9126 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7445 3.2591 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 46 1 0 0 0 0
2 12 2 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
13 15 2 0 0 0 0
13 22 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-8-methoxy-3-methyl-2-(4-methylpentanoyl)anthracene-9,10-dione
4.2 InChl
InChI=1S/C22H22O5/c1-11(2)8-9-15(23)17-12(3)10-14-19(21(17)25)22(26)18-13(20(14)24)6-5-7-16(18)27-4/h5-7,10-11,25H,8-9H2,1-4H3
4.3 InChlKey
UTEPMKLQNWHSIP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1C(=O)CCC(C)C)O)C(=O)C3=C(C2=O)C=CC=C3OC
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
