3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
4.7538 -1.9875 -0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4403 0.7405 -1.7205 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6527 1.0595 0.3376 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8020 0.0747 -0.3847 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0023 1.6913 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5776 2.2401 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9954 0.1727 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7571 1.5304 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1495 -0.4974 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6899 -0.7613 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3380 -0.0950 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2307 -1.1301 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8319 -0.5145 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2523 -1.5940 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6258 -0.9895 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 -1.1047 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8962 -0.5342 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4531 -0.1898 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7265 0.3411 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4189 0.5234 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5875 -0.3547 1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8760 0.1849 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6599 1.1940 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5385 1.9563 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5422 2.1548 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6025 3.3169 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0951 2.1019 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5898 -0.0782 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0207 -0.2113 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7368 1.9169 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1699 1.7400 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5983 -0.3451 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1105 -1.5764 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2603 0.6184 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 0.4416 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3155 -1.6630 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3458 -1.8833 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6833 0.1975 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7540 0.0538 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1425 -2.1931 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1261 -2.2793 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8324 -0.4350 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2797 -1.6509 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9567 -0.3323 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1392 -0.6272 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4245 0.3307 2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8113 2.2497 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4968 0.6120 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 23 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 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 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhept-6-en-1-one
4.2 InChl
InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2/b8-4+
4.3 InChlKey
MIWPBXQTBYPJEF-XBXARRHUSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3
4.5 lsomeric SMILES
C1CCN(CC1)C(=O)CCCC/C=C/C2=CC3=C(C=C2)OCO3
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
中文名称 |
英文名称 |
拉丁文名称 |
葛花 |
flower bud of lobed kudzuvine |
flos puerariae lobatae |
胡椒 |
Pepper Fruit |
Fructus Piperis |
7. 相关靶点
8. 相关疾病