3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-2.2523 -1.8001 -0.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7836 -2.5961 -0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2710 -2.1100 -0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1062 3.1593 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7153 1.1180 0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6773 -0.9342 0.9786 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2626 0.1786 -0.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 0.0357 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 1.4126 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8346 -0.3634 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 1.0136 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4598 -0.9026 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9136 1.9518 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 -0.4626 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8519 1.7905 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5502 2.2913 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0703 0.4166 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9236 -1.2420 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3614 1.5118 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4438 0.6327 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 -0.7413 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9934 2.7540 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 -0.1016 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3718 -2.3595 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7129 -3.3094 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7754 0.1643 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9867 -1.5077 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3882 3.3648 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 2.5803 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0283 -1.4704 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4971 2.7999 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6569 3.7676 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7146 2.4682 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2776 -3.4458 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 -2.1282 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5910 -1.9912 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7085 -3.3709 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0193 -2.8355 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3614 -4.3233 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7155 0.7246 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7640 -0.4970 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7725 -0.3920 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0290 -2.1407 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7392 -0.7189 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1797 -2.1259 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 23 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
14 17 2 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
16 28 1 0 0 0 0
17 23 1 0 0 0 0
18 21 2 0 0 0 0
19 20 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 1,6,8-trimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylate
4.2 InChl
InChI=1S/C20H18O7/c1-9-6-11-16(19(26-4)14(9)20(23)27-5)18(22)15-12(17(11)21)7-10(24-2)8-13(15)25-3/h6-8H,1-5H3
4.3 InChlKey
HWCMHIOUZDKGAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1C(=O)OC)OC)C(=O)C3=C(C2=O)C=C(C=C3OC)OC
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
