3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
6.0214 1.8484 -0.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5190 -1.7864 -1.1345 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9022 -0.9917 0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1090 -0.0394 0.4280 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4146 -1.7462 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0048 -2.3234 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3772 -0.3237 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0918 -1.3982 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4397 0.5632 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9836 0.6928 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 0.0007 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5122 0.9144 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1392 0.2488 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9799 1.1525 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 0.4945 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5427 1.3801 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8924 0.7441 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 1.3180 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2244 0.7283 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6600 -0.2791 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9154 -0.8005 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0159 1.1988 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7053 -0.3467 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2834 0.6535 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7771 -1.9027 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8923 -1.7407 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0243 -2.3839 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0456 -3.3098 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5881 -2.4632 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0348 -0.3547 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3863 0.1026 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0860 -1.8204 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4399 -1.3257 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8223 0.6912 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3833 1.5568 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5014 -0.2792 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 -0.9040 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5230 1.8378 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6602 1.2102 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 -0.6709 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 -0.0491 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1214 1.4360 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 2.0799 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4058 -0.4564 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 0.2504 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 2.3484 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4030 1.5850 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0053 -0.2321 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7264 2.2887 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0845 -0.6556 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6625 1.9874 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9087 1.0080 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8779 -2.9281 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5894 -1.7052 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 23 1 0 0 0 0
3 25 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 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 2 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnon-8-en-1-one
4.2 InChl
InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+
4.3 InChlKey
FAXXHNWVMKTOFF-UXBLZVDNSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)CCCCCCC=CC2=CC3=C(C=C2)OCO3
4.5 lsomeric SMILES
C1CCN(CC1)C(=O)CCCCCC/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
