3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 0 0 0 0 0 0999 V2000
-2.9592 -1.9011 1.7114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 2.4836 -1.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 3.8098 0.7165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0528 -1.0804 -0.4625 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1281 -2.7624 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0355 -3.2160 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 -2.6730 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3414 -3.3616 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4311 -0.6187 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -2.2096 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8169 -2.0479 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 -1.0867 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5074 0.2540 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3574 1.1990 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1015 0.7449 1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7274 -0.5498 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4177 1.4090 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 1.8652 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 2.2853 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1672 2.7413 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2276 2.9514 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 1.7640 -2.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2306 -3.4590 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1002 -1.7797 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7876 -4.1887 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1498 -2.5153 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7220 -3.6611 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3478 -2.0075 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2199 -4.0863 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1281 -3.7428 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5832 -1.3272 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8504 -2.8380 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0412 -0.4623 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1582 0.2055 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1139 0.6097 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9292 -1.3108 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9101 1.0819 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1839 0.6972 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9585 1.5070 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9807 -1.5298 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5619 -0.2337 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6486 0.1617 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5689 0.8689 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9562 1.7110 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0814 3.2535 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 4.1762 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4258 0.6818 -2.7725 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5772 2.0564 -3.4215 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1720 2.0398 -3.6043 H 1 0 0 0 0 0 0 0 0 0 0 0
1 11 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 46 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 36 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 10 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 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
10 32 1 0 0 0 0
12 33 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
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
M ISO 3 47 2 48 2 49 2
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[[4-hydroxy-3-(trideuteriomethoxy)phenyl]methyl]-8-methylnon-6-enamide
4.2 InChl
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+/i3D3
4.3 InChlKey
YKPUWZUDDOIDPM-HPFTVYJYSA-N
4.4 Canonical SMILES
CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=C(C=CC(=C1)CNC(=O)CCCC/C=C/C(C)C)O
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
