3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
0.8032 -2.9059 -1.2137 I 0 0 0 0 0 0 0 0 0 0 0 0
5.8966 0.5549 -1.7011 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.4532 0.8469 -0.5811 Si 0 0 0 0 0 0 0 0 0 0 0 0
-1.9108 -0.9255 0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3950 -0.7402 0.9350 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8744 0.3566 1.5533 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 -0.9942 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7925 1.1258 -1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 1.6030 -1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9579 1.6531 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 -1.3935 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9368 -1.2793 1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 -0.4029 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 -1.2401 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0541 0.5970 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -0.5118 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0018 1.6119 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 0.5156 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1311 1.5286 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9045 -1.4249 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1881 -1.4365 -0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7405 0.6911 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9474 2.1953 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5174 0.6633 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 2.6388 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4496 1.0455 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 1.6073 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8752 1.2002 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1384 2.7226 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1735 1.5383 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1813 -2.4867 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4894 -0.9818 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1608 -0.8168 2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8278 -2.3630 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5252 -1.2710 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 2.3867 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9049 2.2866 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 15 2 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(5-bromo-3-iodoindazol-2-yl)methoxy]ethyl-trimethylsilane
4.2 InChl
InChI=1S/C13H18BrIN2OSi/c1-19(2,3)7-6-18-9-17-13(15)11-8-10(14)4-5-12(11)16-17/h4-5,8H,6-7,9H2,1-3H3
4.3 InChlKey
MDHCPIBMQLFBAX-UHFFFAOYSA-N
4.4 Canonical SMILES
C[Si](C)(C)CCOCN1C(=C2C=C(C=CC2=N1)Br)I
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
