3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
-5.9614 -2.8101 -0.8156 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.4664 0.4779 -0.9216 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2374 -0.2575 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2382 0.9020 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6988 0.1937 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 0.5171 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6502 -0.9949 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 1.7096 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1110 -0.5512 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 1.2731 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0593 -1.7336 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 0.9501 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 1.1923 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3030 0.4655 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6284 0.5462 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6429 0.7884 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6949 0.0454 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2283 -0.9284 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4044 -1.7856 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 -0.8231 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0421 -0.9440 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4771 1.6158 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3863 1.4375 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8838 0.9166 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8943 0.7074 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 0.0155 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 -0.2233 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4653 -1.4935 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4496 -1.7292 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0035 2.2496 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 2.4290 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3238 0.1646 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2966 -0.0377 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8944 -2.4520 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9212 -2.2524 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0981 -1.3932 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7789 1.0105 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 1.4388 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 0.3144 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 0.7269 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5346 -0.3284 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4146 -1.5917 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2510 -1.1649 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7330 -2.4448 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
13 16 2 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-chloro-1-(4-octylphenyl)propan-1-one
4.2 InChl
InChI=1S/C17H25ClO/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17(19)13-14-18/h9-12H,2-8,13-14H2,1H3
4.3 InChlKey
RRIVKRLKROHVNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)C(=O)CCCl
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
