3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
-5.2374 -2.1070 0.2708 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3971 3.6764 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7852 -3.8536 1.5363 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 1.5316 0.3654 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7532 1.7982 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3592 0.4255 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8809 0.8146 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2679 2.8154 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5604 -0.7031 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 0.5763 -1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9139 -0.3477 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8616 1.0943 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9286 2.9773 1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3824 -1.7192 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7710 -0.4399 -1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9877 -1.5875 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9560 -1.2551 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9037 0.1868 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -0.9879 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6043 -2.8955 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 1.2496 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4811 1.8251 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 2.8040 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 -0.8026 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7976 1.4647 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1470 -0.5644 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8323 2.0051 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6393 2.1637 2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 3.9284 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1673 2.9777 2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2434 -0.3367 -2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 -2.3707 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9804 -2.1660 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6717 0.4079 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 8 2 0 0 0 0
3 20 3 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
12 18 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
4.2 InChl
InChI=1S/C17H14ClNO/c1-12(20)17(10-13-5-7-16(18)8-6-13)15-4-2-3-14(9-15)11-19/h2-9,17H,10H2,1H3
4.3 InChlKey
WRFZHBDIMXEUTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C(CC1=CC=C(C=C1)Cl)C2=CC=CC(=C2)C#N
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
