3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-9.5525 -0.4024 -1.2186 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9915 1.8088 1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2830 1.2179 -1.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1812 0.5567 0.9504 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7762 1.0139 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8684 -1.0540 -0.2153 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6828 0.2212 0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7012 0.0964 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6307 -1.8456 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5517 0.9879 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5438 -0.9921 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 -1.8860 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 -1.1197 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8841 0.7272 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6012 -0.3042 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1462 -1.2456 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1099 -0.1274 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7996 0.3776 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6523 0.2611 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3537 -0.5438 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5352 1.6178 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4414 0.3311 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7373 -0.8992 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3919 1.3391 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0133 -1.1267 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6678 1.1114 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9785 -0.1214 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5921 0.7310 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4992 -0.2457 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3946 -2.2656 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7550 -2.6850 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4064 1.8076 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7840 1.4369 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 -0.6676 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4539 -1.5950 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1176 -2.7318 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7914 -2.3106 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9526 -0.2057 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8886 -1.8874 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9643 -1.0932 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2548 -0.2425 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0285 -0.6333 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5355 2.7075 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3500 1.3371 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0205 -1.7132 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1523 2.3003 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2433 -2.0940 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4098 1.9041 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 14 2 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
4.2 InChl
InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
4.3 InChlKey
BFUJHVVEMMWLHC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)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
