3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-3.8927 -1.8285 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 3.0632 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9247 2.5724 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9185 0.2999 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3851 0.0800 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9949 -0.6030 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5248 0.9550 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5337 0.9818 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4973 -0.9801 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2345 -0.5563 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7486 0.7657 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 0.0196 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 -0.8330 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6249 1.0544 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6304 0.2195 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 -1.5775 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1087 -1.2958 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6937 1.8952 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 1.6165 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2252 -2.1390 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0144 -0.0145 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 -2.3787 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4987 -1.3169 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8204 1.7936 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5330 1.3778 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3367 0.3671 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8266 1.8179 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3577 0.4113 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5418 1.4078 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4175 -1.6245 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4901 -0.5167 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4422 -1.6255 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 1.2908 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9726 2.0851 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5413 -2.6275 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7576 -2.1602 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5832 -3.0152 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7260 0.8069 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9749 -3.4000 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5683 -1.5026 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 20 2 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(9,10-dioxophenanthren-2-yl)-2,2-dimethylpropanamide
4.2 InChl
InChI=1S/C19H17NO3/c1-19(2,3)18(23)20-11-8-9-13-12-6-4-5-7-14(12)16(21)17(22)15(13)10-11/h4-10H,1-3H3,(H,20,23)
4.3 InChlKey
VZQDDSYKVYARDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C(=O)C2=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
