3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-4.7757 -2.0744 -0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9749 2.1738 -0.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7671 0.5914 -0.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7733 0.0277 -0.4291 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8250 1.6576 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8140 0.1383 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4104 2.1878 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1186 -0.5187 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7194 1.4908 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6928 -0.8479 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3509 -0.2686 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3025 -0.9181 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5184 0.9244 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5418 0.0209 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 -0.7779 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1945 0.5529 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2978 -1.3041 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9495 -0.4297 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9657 -1.7066 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4006 1.9555 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5400 -1.2252 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1200 -1.0694 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4740 -0.5805 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4583 1.9417 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2609 2.1146 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2910 -0.1323 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8403 -0.2353 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4412 3.2687 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8238 2.0257 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0822 -1.6022 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6839 -0.3374 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2232 1.7393 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6976 1.8643 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2310 0.6366 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4266 -1.8355 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4254 1.3055 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1070 -2.0129 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7500 -2.7467 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 0.5002 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8493 2.6087 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8051 2.2256 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 -2.1579 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0105 -1.9991 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 0.3380 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 14 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 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 2 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 38 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
4.2 InChl
InChI=1S/C19H21NO3/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/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1+,8-4+,9-5+
4.3 InChlKey
DLKOUKNODPCIHZ-UMYWTXKFSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3
4.5 lsomeric SMILES
C1CCN(CC1)C(=O)/C=C/C=C/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
7. 相关靶点
8. 相关疾病
