3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
4.6470 -0.9524 0.1506 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2722 -2.6372 0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5445 1.5413 0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4621 -1.7599 -0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4312 1.3167 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 1.6317 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 -0.0266 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7988 0.5379 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4114 -0.2789 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5198 2.3750 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3086 0.8027 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2964 -0.8186 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9973 -1.0796 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 2.1209 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 -1.6522 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 3.8036 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 0.5952 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 -0.7910 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4339 -1.8244 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2571 -1.9051 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1231 -0.9992 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1763 2.5687 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1083 1.7505 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8217 0.7049 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8219 0.6108 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6812 -2.0593 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5410 2.9531 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1079 4.4902 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5101 4.0743 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5859 3.9798 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8080 -2.8434 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8388 -2.8780 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2115 -1.1069 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8911 -0.0750 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7146 -1.8619 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-10-methyl-5,8-dioxo-1,2-dihydrophenanthrene-3-carbaldehyde
4.2 InChl
InChI=1S/C17H14O4/c1-9-5-13-16(14(19)7-15(21-2)17(13)20)12-6-10(8-18)3-4-11(9)12/h5-8H,3-4H2,1-2H3
4.3 InChlKey
JVETZPOXFAJTSL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C1CCC(=C3)C=O)C(=O)C=C(C2=O)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
