3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
5.3431 -3.3243 0.0021 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9868 -0.0369 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 -1.1137 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3589 3.8242 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1144 -0.6121 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8580 -0.1410 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 -0.1400 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3330 -0.5486 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3324 -0.5473 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6550 -0.1866 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0908 1.0633 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4073 -0.3862 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5580 -0.4702 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3148 0.8856 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7997 -1.2107 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3476 1.8831 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 -1.5654 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3964 -1.5673 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8494 2.3670 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8503 2.3685 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5934 -2.2798 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5943 -2.2818 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8458 3.3284 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 3.3300 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1928 -2.6383 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1393 -1.7122 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3890 -0.5669 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7859 0.9504 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7849 0.9515 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3879 -0.5653 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8271 -0.1382 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4151 -1.6420 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4147 -1.6407 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8260 -0.1358 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7806 -2.1167 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6294 2.0015 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9078 0.0359 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9073 0.0369 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5673 -1.4705 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 -1.2931 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 -1.2964 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4834 2.0127 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4851 2.0155 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0599 -2.5571 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0614 -2.5607 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2710 3.7380 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2727 3.7408 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
3 35 1 0 0 0 0
4 23 2 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 2 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine
4.2 InChl
InChI=1S/C21H22FN3/c1-25-12-8-16(9-13-25)20-14-19(15-6-10-23-11-7-15)21(24-20)17-2-4-18(22)5-3-17/h2-7,10-11,14,16,24H,8-9,12-13H2,1H3
4.3 InChlKey
RBWNFHXBUDPAIO-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)C2=CC(=C(N2)C3=CC=C(C=C3)F)C4=CC=NC=C4
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
