3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
3.2447 2.4659 1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2945 3.6087 -0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2412 -0.9189 -1.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8596 0.0503 0.6459 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6545 2.1708 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0099 0.7629 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8728 2.8891 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0655 2.9927 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 -0.3612 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 1.6491 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4119 -4.0576 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0387 2.3018 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 -4.3629 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0936 0.3155 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0232 -1.7846 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 0.3057 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 -0.7387 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8019 -2.6142 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3252 1.6567 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 3.7056 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0820 -3.6532 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 -1.3725 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9951 -2.8387 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0811 -2.1725 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8941 2.0938 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7425 0.8085 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4564 0.1826 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5998 3.8839 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2877 2.3229 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6613 3.0083 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7646 3.0636 1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8375 4.0112 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1313 2.5574 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6421 0.1430 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 -4.6753 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3902 -4.3445 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8744 -5.4420 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0891 -4.1080 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6047 -0.1476 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 -2.1611 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2036 -0.2213 -2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9118 -2.2823 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7974 2.1746 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 4.0189 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0037 4.4694 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1657 -3.8532 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8717 -1.1800 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9166 -2.6469 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 -2.3605 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 19 1 0 0 0 0
13 21 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
16 41 1 0 0 0 0
17 22 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide
4.2 InChl
InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)/b6-4+,9-7+,10-8+
4.3 InChlKey
BPSWISYORIWKCT-FCGWLDPVSA-N
4.4 Canonical SMILES
CC(C)CNC(=O)C=CC=CCCC=CC1=CC2=C(C=C1)OCO2
4.5 lsomeric SMILES
CC(C)CNC(=O)/C=C/C=C/CC/C=C/C1=CC2=C(C=C1)OCO2
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 |
| 长果荜茇 |
Petrofracted Pepper |
Piper retrofractum |
| 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
