3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 0 0 0 0 0 0999 V2000
3.3617 -2.0473 0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0531 3.8097 -1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 3.7080 1.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 -0.9047 -1.2134 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8985 -1.5381 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7689 -2.1909 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9872 -0.9138 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6654 -2.7906 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0879 -0.1949 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4669 -3.4327 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5580 -4.1271 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8601 -1.2122 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5305 0.9055 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 -3.2036 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 -2.0130 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4979 0.3627 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4831 1.2543 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 2.1274 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3057 1.1974 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7881 2.9555 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3629 2.0257 1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 2.9047 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 3.3182 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4487 -0.7741 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3337 -2.2985 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1914 -2.9768 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3272 -1.4422 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4383 -1.6899 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5221 -0.1901 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 -3.5432 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2593 -1.9958 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7829 0.2607 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0307 -4.1823 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -2.6730 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 -4.9741 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 -4.5444 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7351 -0.7357 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2214 -2.0422 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2557 -1.6242 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3504 1.4895 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 1.5937 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 0.5068 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0298 -3.7598 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 -2.8713 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5195 -0.9678 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9029 0.8369 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3454 0.1884 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8708 2.1691 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 0.5196 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2299 1.9760 2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3039 3.5342 2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6382 4.1050 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0150 2.4402 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8656 3.0679 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 22 1 0 0 0 0
3 51 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 45 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 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 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 19 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 21 2 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide
4.2 InChl
InChI=1S/C19H31NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h11-13,15,21H,4-10,14H2,1-3H3,(H,20,22)
4.3 InChlKey
AKDLSISGGARWFP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCC(=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 |
| 红海椒 |
Sweet Pepper Equivalent plant: Capsicum frutescens |
Capsicum annuum |
7. 相关靶点
8. 相关疾病
