3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 0 0 0 0 0 0999 V2000
0.6962 -0.8291 -1.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6696 2.3560 -0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1061 2.0292 1.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5794 -2.1487 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6566 -0.2419 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7617 0.6058 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3418 -0.1116 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0893 0.5699 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2278 -0.9283 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8828 -0.8153 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8721 1.1007 1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1930 1.3746 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7535 -1.5714 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5652 -1.4570 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9290 -2.1994 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7720 -1.0744 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8342 0.1347 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4928 -1.2383 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6171 1.1800 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2760 -0.1931 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3380 1.0160 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9032 2.4418 -2.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4714 0.0764 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9696 -1.2922 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9390 0.2480 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4196 1.6450 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0426 0.9426 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4854 -0.4521 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4286 -0.4713 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5253 -1.9834 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1029 -0.5943 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6079 0.2438 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 -1.1885 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 -2.6339 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6118 -1.1784 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8297 1.2052 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2647 0.4182 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3882 2.0832 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3725 0.9956 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1338 1.3044 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9214 2.4328 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3804 -2.6266 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9081 -2.1821 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3543 -3.1664 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2578 0.2042 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4511 -2.1748 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8321 -0.3342 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5304 1.7354 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2542 1.7302 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8301 2.3457 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0609 3.4442 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 48 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide
4.2 InChl
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
4.3 InChlKey
XJQPQKLURWNAAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
4.5 lsomeric SMILES
-
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 |
| 杜仲叶 |
Eucommiae Folium |
- |
| 钩藤 |
Gambir Plant |
Ramulus Uncariae cum Uncis |
| 黄芪 |
root of Membranous Milkvetch |
Radix Astragali |
| 辣椒 |
Hot pepper |
fructus Capsici |
| 生姜 |
Fresh Ginger |
Rhizoma Zingiberis Recens |
7. 相关靶点
8. 相关疾病
