3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
4.2914 -1.9957 0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4503 -1.1771 -0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6923 0.9965 -0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4328 0.3228 -0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7609 0.1509 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8241 0.4855 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2084 0.2940 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 0.6448 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8975 0.5001 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8970 -0.7877 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8299 1.5223 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 1.5871 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5436 -0.7223 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2357 -0.6380 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1686 1.6718 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 0.2296 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9438 1.4518 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8899 -0.8576 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8714 0.5918 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9935 0.0884 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3587 -2.9168 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8228 -1.4421 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 -0.8575 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5526 0.8168 -1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0536 -0.1653 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0035 1.5193 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2774 1.6735 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2359 0.0000 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 -0.6405 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2920 2.3711 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 2.5444 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0085 -1.5772 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7894 -1.4748 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6635 2.6295 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4704 2.3111 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3513 -1.8279 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9135 0.7084 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5984 -3.6869 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1732 -2.4285 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 -3.3948 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4747 -0.7964 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0041 -1.2940 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0335 -2.4847 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 20 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 29 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 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
13 18 2 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 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
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoate
4.2 InChl
InChI=1S/C18H21NO3/c1-21-17-6-4-3-5-15(17)11-12-19-13-14-7-9-16(10-8-14)18(20)22-2/h3-10,19H,11-13H2,1-2H3
4.3 InChlKey
INKIYXTWZHJNAH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1CCNCC2=CC=C(C=C2)C(=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
