3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-0.8418 -1.5831 -0.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 0.9798 2.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8619 2.4555 -0.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.6444 -0.5333 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1506 -0.4175 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4442 -1.2197 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4953 0.7922 0.6999 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0268 -0.9215 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4663 -0.7008 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0685 -2.3328 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0628 -1.0019 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7339 2.0496 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 -1.1501 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0906 -1.8138 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3916 -2.6299 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6523 -0.2622 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 0.3362 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 -0.5517 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 0.1915 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 -1.9416 2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5333 1.1300 -1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4462 2.1078 2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 3.8397 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 0.6032 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1339 0.1582 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 -1.3100 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 -0.0750 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5360 -2.9793 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1219 -2.0435 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 -3.4964 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1946 -0.1590 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4609 -0.6551 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5099 0.6509 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 -1.5115 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9335 -2.9807 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 -1.9517 3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3383 2.2568 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7849 1.7122 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0457 0.4629 -2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2640 1.8419 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3526 2.0750 2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7441 2.0806 3.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 3.0446 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 4.0192 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2888 3.7157 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2558 4.6830 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 22 1 0 0 0 0
3 12 2 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide
4.2 InChl
InChI=1S/C19H23NO3/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)
4.3 InChlKey
PDPWCKVFIFAQIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(C(=O)NC)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
