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
-3.2484 -0.5487 1.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6082 1.8613 -1.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 2.8339 0.5052 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1175 0.2450 -0.3438 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 -3.2132 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 -1.8360 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1499 -3.1275 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 -1.8496 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0036 -2.6224 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3369 -2.5390 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5035 -2.1047 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3277 -2.3419 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5849 -0.4760 1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2775 -0.7389 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8943 1.6312 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4329 1.9487 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5758 1.7557 -0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9326 2.4378 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 2.0519 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4250 2.7336 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2821 2.5407 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 1.3583 -3.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3353 -3.9117 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2145 -3.6279 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1242 -1.4500 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 -1.1255 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2850 -2.4646 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 -4.1220 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1383 -2.5465 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 -1.6219 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1175 -3.2793 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 -3.5271 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2271 -1.8673 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4280 -2.0686 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6555 -2.8308 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3509 -1.7720 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2160 -3.4028 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3069 -2.2343 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7266 0.2527 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5133 -0.5272 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 -0.1035 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1869 0.0055 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 1.8635 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3310 2.2428 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 1.3785 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 2.5923 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8019 3.1133 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7711 3.1514 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8176 1.2660 -3.8371 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2818 2.0580 -3.5089 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6027 0.3545 -2.9505 H 1 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 12 1 0 0 0 0
8 13 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 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 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
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 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
M ISO 3 49 2 50 2 51 2
4. 国际命名与标识
4.1 IUPAC Name
N-[[4-hydroxy-3-(trideuteriomethoxy)phenyl]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)/i3D3
4.3 InChlKey
XJQPQKLURWNAAH-HPRDVNIFSA-N
4.4 Canonical SMILES
CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=C(C=CC(=C1)CNC(=O)CCCCCCC(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
