3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
-2.3319 2.2961 -0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5365 0.3933 0.3893 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 -1.3945 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 -1.9297 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4847 -0.0115 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6407 -0.9422 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8036 0.9431 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3799 1.1629 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7036 0.0408 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0523 -0.5395 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1199 0.5844 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5238 -0.8875 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1950 0.4324 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 0.4201 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2000 -0.3065 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5331 -0.1245 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 -0.1373 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3712 -1.3372 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0810 -2.0846 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 -2.1189 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4735 -2.8880 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8788 -0.0981 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4602 0.3901 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2263 -0.8311 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 -1.3300 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6478 1.9121 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4422 1.1161 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7327 0.2516 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 1.0026 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2289 -1.4890 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0242 -0.7582 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 0.2897 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5237 -1.1316 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6620 -1.8335 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2398 0.6374 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0124 1.3880 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0941 -0.0288 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2046 0.7157 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5318 -0.3085 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3357 0.5856 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7615 -1.0662 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2808 -0.4244 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 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 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 3 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 3 0 0 0
15 37 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-piperidin-1-yldeca-2,4-dien-1-one
4.2 InChl
InChI=1S/C15H25NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h6-7,9,12H,2-5,8,10-11,13-14H2,1H3
4.3 InChlKey
ZPSGREUUQGTKDE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(=O)N1CCCCC1
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
