3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
2.9161 0.9430 2.4534 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 1.0259 -0.3400 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.1503 -0.2636 0.4998 Si 0 0 0 0 0 0 0 0 0 0 0 0
-1.3997 1.1749 -0.4599 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8933 2.8386 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8891 0.8101 -0.6494 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4540 -1.5823 -0.9800 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7716 1.4653 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6036 1.5901 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6859 -0.9172 1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4817 -1.3908 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6639 -0.2160 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2893 1.2775 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9067 0.6652 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1858 -0.5556 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3774 -0.6825 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 1.6170 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 -1.9480 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1461 -3.0419 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9617 -2.8097 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5651 2.0871 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6717 1.8699 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5057 2.6379 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7805 0.9827 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9512 -1.8493 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3692 -0.1947 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 -1.1253 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3090 -1.0070 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7446 -2.3965 -0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 -1.4687 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9035 -1.2173 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5314 0.1632 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4915 0.4355 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 0.6787 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 2.3265 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7972 -2.0936 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4943 -4.0537 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 -3.6404 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 17 2 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 20 2 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 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 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,3-dibromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-one
4.2 InChl
InChI=1S/C13H18Br2N2O2Si/c1-20(2,3)8-7-19-9-17-11-10(5-4-6-16-11)13(14,15)12(17)18/h4-6H,7-9H2,1-3H3
4.3 InChlKey
XMWMAADRRDTDHM-UHFFFAOYSA-N
4.4 Canonical SMILES
C[Si](C)(C)CCOCN1C2=C(C=CC=N2)C(C1=O)(Br)Br
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
