3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-2.9172 2.5771 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 2.5628 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2055 -2.7790 -0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2009 2.7210 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6292 -1.3465 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5337 -0.8416 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5730 0.5542 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9721 0.6259 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 -0.7700 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 1.3391 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2399 -1.5547 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7270 -1.5737 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8057 1.2181 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1655 1.3580 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 -0.9083 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2440 -1.4339 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9925 0.4846 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 -0.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 0.6925 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2241 -1.6891 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8033 -0.5359 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 -2.6610 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2951 -2.5199 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9475 1.0050 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2813 1.3141 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5215 -1.9204 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0340 -1.1304 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1105 -2.6276 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0431 2.9945 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3048 3.0888 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6634 -1.2136 0.0018 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8744 0.0698 0.9113 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8751 0.0697 -0.9084 H 1 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 29 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
M ISO 3 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
1,8-dihydroxy-3-methyl-6-(trideuteriomethoxy)anthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3/i2D3
4.3 InChlKey
FFWOKTFYGVYKIR-BMSJAHLVSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C
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
