3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 0 0 0 0 0 0999 V2000
1.8874 -2.0360 -1.5560 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6584 0.4299 -1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8872 1.0039 0.7107 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3613 -2.5474 0.6485 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 3.1423 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9243 2.2602 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4249 2.8462 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6780 0.7620 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7761 -0.1219 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5193 -1.5985 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4598 3.0809 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6809 3.6948 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1830 -2.0750 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0322 -3.0589 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0080 -1.9790 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3580 -1.2641 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6247 -1.6909 1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3249 -0.2612 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5912 -0.6878 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9415 0.0270 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9814 0.0736 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7634 2.9957 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 4.1954 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 2.5330 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 2.4727 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1492 1.8030 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 0.4823 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5835 0.5595 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7508 0.1637 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 0.0370 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5948 -1.7740 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2979 -2.2095 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0919 2.3485 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 2.9802 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 4.0844 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6576 3.4460 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7344 3.5190 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5004 4.7630 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6807 -2.5195 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 -3.5502 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 -3.8346 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8491 -1.5330 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3591 -2.2394 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0631 -0.4730 2.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1997 1.0647 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 0.7247 -3.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2042 -0.9562 -3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9050 0.2651 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 20 1 0 0 0 0
3 45 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide
4.2 InChl
InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20)
4.3 InChlKey
VQEONGKQWIFHMN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCC(=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 |
| 辣椒 |
Hot pepper |
fructus Capsici |
7. 相关靶点
8. 相关疾病
