3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-6.3063 0.3868 0.7346 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3554 -2.5981 0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 -0.4483 -0.2907 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5674 1.0566 0.0863 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6593 0.2145 -0.7526 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3943 -0.8381 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0934 0.9672 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6235 -0.3883 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 1.3915 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1297 -1.3934 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7635 1.4938 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 -0.8971 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3164 -1.4172 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4392 -0.5869 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9999 0.4290 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7913 -0.6023 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8485 1.4342 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 0.3972 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1854 1.3987 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3811 -0.3678 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4210 -1.9216 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2299 1.1532 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9822 1.5563 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6843 -0.9520 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5177 -0.6279 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3076 2.4733 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3741 0.9019 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7409 2.5775 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6637 1.2826 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8649 1.0029 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3047 -2.2982 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0876 0.7827 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1538 -1.3840 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4862 2.2144 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8595 2.1726 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 10 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-chloro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone
4.2 InChl
InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3
4.3 InChlKey
HUQJRYMLJBBEDO-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)Cl
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
