3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
0.9147 -0.7002 1.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 2.7377 0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4544 1.7656 -1.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3031 -0.2192 0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 -0.8744 -0.5864 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 -0.9500 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -0.3719 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 1.1954 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9475 -0.8270 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 -0.7930 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 -1.8260 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0309 1.9754 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2157 -1.9569 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1354 0.4462 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5701 -1.8797 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4899 0.5234 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 -3.3002 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 -0.6394 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4173 1.6821 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 4.0122 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 -2.0267 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 -0.5840 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3850 0.1247 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 0.0642 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 1.6498 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0340 1.3404 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0386 -1.1797 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9180 -2.3276 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 -2.3873 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0428 -1.8918 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 2.9617 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9102 2.1585 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3449 1.4773 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1446 -2.7754 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0212 1.4711 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7964 -3.3751 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2813 -4.1090 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1014 -3.4768 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2626 -0.5800 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8457 4.7464 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 3.9730 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 4.3112 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[[2-(diethylamino)acetyl]amino]-3-methylbenzoate
4.2 InChl
InChI=1S/C15H22N2O3/c1-5-17(6-2)10-13(18)16-14-11(3)8-7-9-12(14)15(19)20-4/h7-9H,5-6,10H2,1-4H3,(H,16,18)
4.3 InChlKey
UDKICLZCJWQTLS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CC(=O)NC1=C(C=CC=C1C(=O)OC)C
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
