3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 0 0 0 0 0 0999 V2000
-5.8364 -2.7357 1.8004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3570 -4.4023 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3961 0.2479 1.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4897 -1.3807 -0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 3.7481 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6039 3.8246 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1479 4.2240 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 3.2580 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6601 3.4145 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 3.2761 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9564 -1.3711 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9367 1.9775 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 2.7499 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7126 -1.9989 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3825 0.9442 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2448 -1.9985 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8976 -1.5218 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6283 -0.4767 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7800 1.7052 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1370 -0.8470 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3506 -2.1904 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 -1.4491 -1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0768 -3.1421 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5741 -2.8029 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9336 -0.2935 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0030 1.2115 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6788 0.1666 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8383 -4.1373 1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 2.7192 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 4.3583 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8187 3.2684 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 4.8689 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9060 4.2117 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0418 5.2715 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5027 2.2287 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0583 3.8438 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9590 3.4967 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5998 3.8643 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 2.6943 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0097 4.3046 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9766 -0.2990 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6526 1.8229 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4643 3.2736 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6452 -3.0645 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7681 -1.9151 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6960 1.1428 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2859 -3.0706 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3113 -1.8730 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1252 -1.5250 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8269 -2.5747 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7979 -1.1042 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0398 -0.9906 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0404 -1.7678 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 1.1910 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3502 -0.1372 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9534 -1.1609 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3597 -3.5559 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3620 1.7313 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3329 -0.3622 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8627 -4.5177 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2034 -4.6727 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 28 1 0 0 0 0
2 23 1 0 0 0 0
2 28 1 0 0 0 0
3 25 2 0 0 0 0
4 14 1 0 0 0 0
4 25 1 0 0 0 0
4 53 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 41 1 0 0 0 0
12 15 2 0 0 0 0
12 42 1 0 0 0 0
13 19 2 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 18 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 26 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
24 57 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide
4.2 InChl
InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+
4.3 InChlKey
FPMPOFBEYSSYDQ-AUVZEZIHSA-N
4.4 Canonical SMILES
CC(C)CNC(=O)C=CC=CCCCCCCC=CC1=CC2=C(C=C1)OCO2
4.5 lsomeric SMILES
CC(C)CNC(=O)/C=C/C=C/CCCCCC/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 |
| 荜茇 |
Piperis Longi Fructus |
- |
| 胡椒 |
Pepper Fruit |
Fructus Piperis |
7. 相关靶点
8. 相关疾病
