3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-6.0501 1.4562 -1.8943 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.7025 -0.2767 0.2829 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8052 -1.8338 -0.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0757 -0.7110 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9374 -2.6457 -0.7192 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4865 1.9528 -0.1398 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3176 -1.1208 -0.2267 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0364 -1.7541 0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2064 -0.0866 0.3550 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6778 0.8932 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3912 -0.7275 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 2.7631 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9713 2.9021 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6189 3.9905 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4277 4.0840 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9796 -2.1946 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 -2.8022 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 -1.0475 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3963 -1.7752 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7095 0.0656 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 -0.0091 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 0.6669 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9093 -0.7550 1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4794 -0.6559 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2665 0.5963 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3004 -0.8252 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9790 -0.1497 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6316 0.4568 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 1.3046 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2739 0.3622 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 -1.2474 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1079 0.0148 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5946 2.2705 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7565 3.0625 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 3.2201 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7926 2.4904 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 4.8927 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 3.8679 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4978 4.0102 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2589 5.0343 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2629 -2.9795 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3358 -1.7555 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7707 -3.3385 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6768 -3.5216 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3649 1.0345 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3989 -0.0145 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3145 1.2457 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3917 -1.2876 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6482 -0.5811 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8857 0.2376 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9817 -1.5363 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8396 -1.4119 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 27 1 0 0 0 0
3 18 2 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 19 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
4.2 InChl
InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
4.3 InChlKey
HJUAKZYKCANOOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl
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
