3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-1.2776 0.0730 0.0547 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.2920 -0.6850 -0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 1.2709 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 1.8697 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 0.2503 1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7125 -0.8397 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7075 1.9616 -2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7071 2.4955 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -0.9895 2.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 1.5002 2.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1932 -2.1004 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3600 -1.1881 -2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5094 -0.0577 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4752 -2.0368 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 -1.0320 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8306 -2.2815 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8334 -0.6023 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9945 1.6277 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 0.7641 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6714 2.4679 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0070 0.3636 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5636 -0.1505 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 3.0081 -2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 1.3905 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4098 1.6319 -2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 3.5597 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1975 2.4241 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 2.0308 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1192 -0.8915 3.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9984 -1.9171 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5613 -1.1120 2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7468 1.5456 3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 2.4260 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 1.4987 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 -2.5989 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6515 -1.8514 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4061 -2.8362 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 -1.7023 -2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 -0.3031 -2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4910 -1.8510 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3403 -2.7412 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 -3.2559 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6554 -1.3055 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1654 2.6963 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0921 1.1445 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 18 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 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
12 40 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tri(propan-2-yl)-pyrrolo[2,3-b]pyridin-1-ylsilane
4.2 InChl
InChI=1S/C16H26N2Si/c1-12(2)19(13(3)4,14(5)6)18-11-9-15-8-7-10-17-16(15)18/h7-14H,1-6H3
4.3 InChlKey
DDESQHZPBHAOPS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)[Si](C(C)C)(C(C)C)N1C=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
