3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
-1.7671 3.2341 -0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1630 -1.6248 -0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1481 0.6065 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9994 0.6014 -0.1519 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4288 0.9292 -0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5669 2.8644 -0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6511 -0.7417 0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6427 -4.1349 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 -3.0701 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2370 -3.4630 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5412 -2.1868 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0014 -2.5766 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 -0.4387 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 -5.2467 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9238 1.6735 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8183 -0.0919 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7509 0.6813 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3259 1.1762 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2230 -0.5328 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9901 -0.4879 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 0.8298 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1191 1.9245 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7264 1.9989 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3566 0.1794 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 2.0923 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6757 1.8554 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 0.6600 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 0.9489 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8240 2.3194 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7665 0.0206 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6247 -4.6032 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 -3.5404 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6414 -2.4320 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0741 -2.8411 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0671 -4.2165 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7660 -1.3846 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2989 -2.7577 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8954 -3.1894 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1466 -2.0382 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0043 -5.7346 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6212 -6.0123 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3444 -4.8751 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4351 2.0091 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0026 2.5349 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 0.5782 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 -0.9819 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9024 2.0261 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2556 0.4360 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1489 -1.3279 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7228 -0.9607 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 -1.4572 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6813 2.8541 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3286 3.0020 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3672 -0.5909 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9469 1.0332 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8715 -0.2161 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8986 0.0292 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8695 -0.3301 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3586 3.8538 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6969 2.9582 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
5 57 1 0 0 0 0
6 26 1 0 0 0 0
6 29 1 0 0 0 0
6 59 1 0 0 0 0
7 30 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 20 1 0 0 0 0
13 21 2 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
4.2 InChl
InChI=1S/C23H30N6O/c1-17-5-7-29(8-6-17)22-14-19(28-11-9-27(2)10-12-28)3-4-20(22)26-23(30)21-13-18(15-24)16-25-21/h3-4,13-14,16-17,25H,5-12H2,1-2H3,(H,26,30)
4.3 InChlKey
DXPSQKSTVIVZLV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCN(CC1)C2=C(C=CC(=C2)N3CCN(CC3)C)NC(=O)C4=CC(=CN4)C#N
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
