3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.7998 3.1206 0.1379 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0280 1.6279 0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4151 -2.0761 -0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5721 -3.3097 -0.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1203 2.2164 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 -0.2459 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4802 -1.0466 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 1.1660 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7456 -0.4050 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6638 1.7611 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8188 0.9874 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 -0.7759 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4868 -2.4612 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 1.9755 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9312 -1.1581 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1626 0.0406 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0212 1.4169 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6732 -3.1982 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8959 -2.5462 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 3.8361 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 1.8466 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6021 -2.7721 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6640 3.0579 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9099 -0.6838 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1616 -0.3903 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 -4.2835 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8207 -3.1139 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3033 -4.2410 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8626 4.9058 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7886 3.5959 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 3.6147 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5994 2.2648 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9971 2.5645 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 0.9116 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8350 3.1444 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -3.8435 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 -2.5978 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5376 -2.4409 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 17 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 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 15 1 0 0 0 0
10 11 2 0 0 0 0
12 16 2 0 0 0 0
13 18 2 0 0 0 0
14 17 2 0 0 0 0
14 23 1 0 0 0 0
15 19 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 25 1 0 0 0 0
18 19 1 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,9,10-trimethoxyphenanthrene-2,5-diol
4.2 InChl
InChI=1S/C17H16O5/c1-20-13-8-9(18)7-11-15(13)14-10(5-4-6-12(14)19)16(21-2)17(11)22-3/h4-8,18-19H,1-3H3
4.3 InChlKey
DRZYTLJQXLHYME-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C3=C(C=CC=C3O)C(=C2OC)OC)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
