3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
4.8625 -1.6724 0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8027 -2.7572 -0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9203 -0.0101 -0.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8308 -1.3021 -0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0214 2.3178 0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3536 3.9400 0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0524 -0.5316 0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5335 2.6322 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4056 3.2533 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0387 2.9040 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 3.5061 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1872 1.6188 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7870 4.2301 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2361 0.2091 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 2.3217 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4524 -0.4672 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6240 1.6453 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6464 0.2509 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0932 -1.9234 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9149 -0.4537 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4946 -2.4161 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5027 -1.6127 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7408 -3.6606 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 -2.0752 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0557 -4.1232 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0941 -3.3303 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0553 -2.4636 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 -0.0298 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0028 3.5070 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3517 1.7975 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1357 2.8447 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1354 4.1997 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5716 1.9715 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3622 3.2273 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4442 2.5933 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1461 4.2797 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3886 3.3514 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 5.0286 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1072 4.5883 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4147 3.4093 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5269 -1.5424 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5455 2.2199 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7771 0.0430 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 -0.6674 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 -4.2877 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2715 -5.0999 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 -3.6958 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 -3.3981 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3302 -2.6964 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8687 -1.9362 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 0.4533 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0283 0.6194 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8483 -0.1300 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 19 2 0 0 0 0
3 20 2 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 43 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
4.2 InChl
InChI=1S/C21H25N3O4/c1-23-9-11-24(12-10-23)19-8-7-16(21(26)28-3)14-18(19)22-20(25)15-5-4-6-17(13-15)27-2/h4-8,13-14H,9-12H2,1-3H3,(H,22,25)
4.3 InChlKey
ZPLBXOVTSNRBFB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=CC(=CC=C3)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
