3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-2.6084 2.1451 0.9279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5877 -1.6773 0.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2118 -0.1518 -0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5328 0.0589 0.4729 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6904 -1.3047 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7450 0.1939 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2443 -1.7772 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9088 0.5476 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 -1.3809 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4780 0.9500 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 0.4275 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 1.2601 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2505 0.8861 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7535 -0.2283 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0473 1.6566 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0900 -0.5820 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9051 0.1835 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3838 1.3030 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 -2.9250 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1630 0.4149 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1890 -1.8516 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2346 -1.5287 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3658 0.7413 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7835 0.5063 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2179 -2.8647 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 -1.3331 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9260 1.6310 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3329 0.0841 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7741 -1.9102 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 -1.6909 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 -0.5949 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 2.2805 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 -0.8360 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6557 2.5305 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0129 1.9032 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9393 -3.6973 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0474 -2.8879 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4484 -3.1835 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1554 0.0477 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9500 0.1097 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1599 1.5068 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 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
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dimethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
4.2 InChl
InChI=1S/C16H21NO3/c1-19-14-8-6-13(12-15(14)20-2)7-9-16(18)17-10-4-3-5-11-17/h6-9,12H,3-5,10-11H2,1-2H3/b9-7+
4.3 InChlKey
RDNRIBOBEOTFJG-VQHVLOKHSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)N2CCCCC2)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)N2CCCCC2)OC
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
