3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 0 0 0 0 0 0999 V2000
5.6582 -0.2118 0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2895 -2.2713 -0.9021 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0690 3.4014 -0.7266 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 4.0694 -0.3166 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4617 -4.1214 -0.0885 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1521 -1.5782 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1167 -0.2236 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8308 -2.2593 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7964 -0.9055 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0111 0.4369 1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 0.8971 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9358 -2.9185 -2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4275 2.0456 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5154 0.1748 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0343 1.7499 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1361 2.4720 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2241 0.6012 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6213 1.7625 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 2.1921 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9055 1.1953 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3433 1.2710 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7575 3.1388 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3260 -0.1757 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7760 2.2275 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 3.5402 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 -2.2550 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1736 -0.9093 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1435 -2.8152 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 -0.7611 -1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3018 -2.0942 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5868 -3.2701 1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1291 -4.4055 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0750 -1.5705 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3127 -2.1795 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3998 -0.7346 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4929 0.8048 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5458 -1.7466 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4576 -3.2885 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8765 -0.9330 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6381 -0.3060 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5728 1.3344 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0108 -0.2068 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5878 -3.9523 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0203 -2.9655 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7395 -2.3932 -2.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2784 2.6129 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 -0.7186 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0367 3.3551 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 0.0237 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1988 0.2006 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8353 2.2399 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4553 4.3203 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 4.3066 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 -0.4576 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9949 -0.1922 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7332 -2.5494 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2270 -3.1805 2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8802 -4.7753 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3076 -5.3890 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 10 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 22 1 0 0 0 0
3 24 1 0 0 0 0
3 52 1 0 0 0 0
4 22 1 0 0 0 0
4 25 2 0 0 0 0
5 28 1 0 0 0 0
5 32 1 0 0 0 0
5 58 1 0 0 0 0
6 8 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 16 1 0 0 0 0
13 46 1 0 0 0 0
14 17 2 0 0 0 0
14 47 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 21 2 0 0 0 0
19 25 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 50 1 0 0 0 0
23 27 2 0 0 0 0
23 29 1 0 0 0 0
24 51 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
26 31 1 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 32 2 0 0 0 0
31 57 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
4.2 InChl
InChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30)
4.3 InChlKey
QKKIWEILHCXECO-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(NC=C4C5=CC6=C(C=C5)NC=C6)N=C3
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
