3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
1.2100 2.7308 1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9909 -2.2971 -1.9709 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 -3.9636 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 2.1950 -0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9897 -0.7578 0.5274 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3874 -0.5945 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8938 0.6196 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5562 1.9567 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 2.2207 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5293 -0.7355 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7744 3.5977 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4730 -2.0249 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7244 3.8800 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1097 -0.8526 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4594 2.8863 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 1.1919 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 -0.1790 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1045 -0.6073 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6763 -1.0061 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 -1.8811 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1133 -2.2798 1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5462 -2.7175 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0273 -1.3818 -3.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6315 0.0853 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 -1.4919 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 -0.5727 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9747 0.5508 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4391 0.5986 -2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0102 2.7552 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 2.0194 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5908 1.4500 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 2.1541 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8940 0.2074 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9316 -1.5403 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 3.6496 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 4.3762 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7150 -2.0386 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3823 -2.0816 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8874 -2.9263 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8895 4.8752 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1458 3.9023 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9623 -1.8524 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6629 -0.1174 2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1895 -0.6715 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 2.3842 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4586 1.4767 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2338 1.2000 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1393 0.0742 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1157 -0.6776 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1197 -2.9264 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6500 -4.0966 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5407 -1.8746 -3.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4510 -0.4746 -2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0551 -1.1617 -3.3722 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 10 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 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 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 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]-8-methyldecanamide
4.2 InChl
InChI=1S/C19H31NO3/c1-4-15(2)9-7-5-6-8-10-19(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
GOBFKCLUUUDTQE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(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
7. 相关靶点
8. 相关疾病
