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
-3.7495 0.5519 -0.3819 Si 0 0 0 0 0 0 0 0 0 0 0 0
-1.0995 -1.2014 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9601 -3.1205 -0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2191 -1.0540 0.3945 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0928 1.3428 0.9167 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5011 -1.2535 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9110 1.5601 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3096 0.7395 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 1.1665 -1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3061 -1.5697 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 -1.4817 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1834 -1.0510 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6683 0.2741 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 0.3145 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 -1.9125 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 1.5211 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9040 2.6566 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7356 2.5170 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3917 -1.8048 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4115 -1.6227 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7416 1.1935 1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0969 2.6125 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9952 1.5008 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4740 1.7881 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1823 0.3863 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2363 0.1598 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 2.1622 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 0.4949 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3840 1.2374 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2896 -2.6465 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 -1.0369 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 -2.5599 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0234 -0.9515 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 -1.1087 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1451 -1.3811 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3726 1.5890 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3653 3.6298 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2733 3.3826 1.1692 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 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 15 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 18 2 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 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
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-trimethylsilylethoxymethyl)-3H-pyrrolo[2,3-b]pyridin-2-one
4.2 InChl
InChI=1S/C13H20N2O2Si/c1-18(2,3)8-7-17-10-15-12(16)9-11-5-4-6-14-13(11)15/h4-6H,7-10H2,1-3H3
4.3 InChlKey
RCDIGHDOSSXBDL-UHFFFAOYSA-N
4.4 Canonical SMILES
C[Si](C)(C)CCOCN1C(=O)CC2=C1N=CC=C2
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
