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
4.0267 -2.7060 1.4550 I 0 0 0 0 0 0 0 0 0 0 0 0
4.0324 3.5255 0.2212 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.0052 0.7324 0.5039 Si 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 -1.2867 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7013 -1.3867 -0.5652 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 -2.3603 0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0283 -1.0996 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6964 1.7111 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6397 1.0856 1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6570 1.2325 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9453 -1.5918 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6198 -1.7314 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 -0.1471 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4806 -0.3353 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5077 -1.7168 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8554 1.0983 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3220 0.7664 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 2.1854 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 2.0244 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 -1.3564 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 -1.6412 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7208 2.7854 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4611 1.4895 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7183 1.4695 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7592 0.4676 2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 2.1359 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6548 0.8810 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6645 2.2990 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8583 0.6704 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4689 1.0370 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0586 -1.1231 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0389 -2.6773 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6482 -1.2185 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6391 -2.8191 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 1.2262 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2663 0.6447 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 3.1667 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 19 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 13 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 16 1 0 0 0 0
14 15 1 0 0 0 0
14 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
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(5-bromo-3-iodoindazol-1-yl)methoxy]ethyl-trimethylsilane
4.2 InChl
InChI=1S/C13H18BrIN2OSi/c1-19(2,3)7-6-18-9-17-12-5-4-10(14)8-11(12)13(15)16-17/h4-5,8H,6-7,9H2,1-3H3
4.3 InChlKey
KZCIYZXJEMGNJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C[Si](C)(C)CCOCN1C2=C(C=C(C=C2)Br)C(=N1)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
