3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
2.9150 2.0746 1.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7719 -0.1288 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3285 -1.4693 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5543 0.6405 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9976 -0.6999 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1753 0.9086 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1510 0.1382 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0503 -1.7373 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -2.5060 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 -0.9031 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5022 1.6772 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3766 -0.9673 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 -2.2236 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6874 1.4963 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8684 1.3944 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 0.0739 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9780 2.2316 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1466 1.9489 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 -2.7720 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9573 -3.5460 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1467 -0.6975 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1837 2.7173 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7405 -1.9924 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3641 -3.0351 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5904 2.2056 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3683 -0.1471 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7132 1.6096 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0445 2.4652 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 3.1487 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 3 1 0 0 0 0
2 6 2 0 0 0 0
2 7 1 0 0 0 0
3 8 2 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 2 0 0 0 0
5 8 1 0 0 0 0
5 12 2 0 0 0 0
6 18 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 19 1 0 0 0 0
9 13 2 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-anthracen-1-ylethanone
4.2 InChl
InChI=1S/C16H12O/c1-11(17)15-8-4-7-14-9-12-5-2-3-6-13(12)10-16(14)15/h2-10H,1H3
4.3 InChlKey
MGRRZBKEFOXFRI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC=CC2=CC3=CC=CC=C3C=C21
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
