3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
6.7024 -0.9074 0.3532 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2240 -1.4304 -1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4946 -0.0967 -0.3242 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 0.4468 -0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7018 0.7262 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3788 -0.7132 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6818 -0.1694 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8124 -1.1128 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 0.6768 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 -0.2437 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 0.3135 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3682 -0.4116 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 1.6943 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5025 1.6306 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 0.1034 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 -1.8379 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 2.8486 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 -0.3477 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 0.2200 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5696 -0.6899 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8992 -0.1224 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4084 -0.5773 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0754 0.9959 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5351 1.6474 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0226 0.0023 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7257 -1.5905 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2916 -0.7479 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3600 0.4139 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0255 -1.0275 2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0038 -2.1500 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 1.1218 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1611 1.4808 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1802 2.4664 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6610 -2.1417 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0468 -2.4793 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2942 -2.0601 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0787 3.7461 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2023 2.6568 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4438 3.0743 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5781 -0.4399 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1664 0.5732 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 -1.0445 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5525 -0.0351 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 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 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone
4.2 InChl
InChI=1S/C18H21FN2O/c1-13-11-17(18(22)12-20-9-3-4-10-20)14(2)21(13)16-7-5-15(19)6-8-16/h5-8,11H,3-4,9-10,12H2,1-2H3
4.3 InChlKey
JUWDSDKJBMFLHE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C(=O)CN3CCCC3
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
