3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-6.7244 1.4453 0.6295 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8885 -2.3811 1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 -0.0482 -0.1589 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2520 -0.4861 -0.3966 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5062 0.5802 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8122 0.2363 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6745 2.0968 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 1.7419 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9559 2.4642 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 -1.4916 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9775 -1.7589 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7669 -1.2564 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3635 -0.8938 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6731 -0.5958 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 -1.0818 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5506 -0.0280 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6976 -0.8901 2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 -0.2308 -2.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5999 -0.9345 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7669 1.3255 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8952 -0.4772 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0622 1.7827 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1263 0.8814 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2918 0.1686 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5495 0.4072 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8043 -0.2206 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6593 -0.1948 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6894 2.5367 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 2.5275 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2559 2.1471 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9936 1.9294 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0045 3.5479 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8237 2.1851 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3511 -1.9778 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1102 -1.9676 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3120 -1.2794 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1940 -0.7292 2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3977 -0.0944 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1409 -1.8487 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 -0.3951 -3.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 -0.8381 -3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6616 0.8260 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4324 -1.9954 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9459 2.0374 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7147 -1.1911 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2273 2.8441 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
4.2 InChl
InChI=1S/C19H23ClN2O/c1-14-12-18(19(23)13-21-10-4-3-5-11-21)15(2)22(14)17-8-6-16(20)7-9-17/h6-9,12H,3-5,10-11,13H2,1-2H3
4.3 InChlKey
VXQIPRWKLACSKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)C(=O)CN3CCCCC3
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
