3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
0.6138 1.5297 0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 -1.2474 -2.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0352 -1.3872 2.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5532 -1.8634 -1.1308 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4239 -2.3926 0.7204 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6869 1.2846 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2933 1.3675 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2701 0.0851 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8826 1.0433 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6206 0.5826 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4198 1.0180 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4228 2.4605 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7098 0.5263 -1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5572 0.0084 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9106 0.0911 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5084 -1.1844 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4552 0.0629 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7257 2.4102 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 1.1843 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 0.6064 2.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2925 0.4955 -2.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6739 -1.6706 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3779 -2.9612 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3672 -2.0495 -3.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0799 0.4780 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 2.2345 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8807 1.4025 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9932 3.4234 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0048 -0.9429 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5030 -0.2715 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4620 -0.3208 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2984 3.3257 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3072 1.1452 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5021 -0.1732 3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2482 1.5780 3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 0.4296 2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7112 1.4747 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0877 -0.2535 -2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 0.2344 -3.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 -2.5489 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 -2.7625 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2128 -4.0408 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2599 -2.5358 2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3521 -2.1269 -3.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0060 -1.5744 -4.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7633 -3.0460 -3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 4 1 0 0 0 0
2 24 1 0 0 0 0
3 22 2 0 0 0 0
4 16 2 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 19 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 22 1 0 0 0 0
17 31 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 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
4.2 InChl
InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+
4.3 InChlKey
WXUZAHCNPWONDH-DYTRJAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC
4.5 lsomeric SMILES
CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2/C(=N\OC)/C(=O)NC
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
