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
3.1982 -3.2214 -0.1559 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.4374 0.0026 0.0506 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 -0.4500 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2487 1.7409 0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 0.1606 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 1.7170 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6581 -1.2168 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8502 1.5289 2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6382 -0.9517 2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2845 2.0660 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1950 1.8388 -2.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2206 -1.5757 -2.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9060 -2.5013 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3249 0.3973 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 -1.7482 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4799 -0.3777 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 -1.7348 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7114 0.2974 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4634 2.3380 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6904 1.6900 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2217 0.0615 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2921 2.4617 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 -0.7031 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2395 1.5634 3.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 2.3481 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 1.7368 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 -0.8902 3.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8106 -1.9553 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5623 -0.8584 2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4160 3.1070 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7701 1.9596 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8314 1.4431 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1576 2.8957 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1777 1.4467 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8086 1.3383 -2.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9394 -2.2663 -2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 -0.7039 -2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 -2.0651 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5704 -3.1713 -0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4197 -2.2882 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9979 -3.0646 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0141 -2.5933 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6553 -0.2367 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4280 3.4236 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6157 2.2560 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 13 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
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-bromopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane
4.2 InChl
InChI=1S/C16H25BrN2Si/c1-11(2)20(12(3)4,13(5)6)19-10-15(17)14-8-7-9-18-16(14)19/h7-13H,1-6H3
4.3 InChlKey
NXIZHZFQXKWSAK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)[Si](C(C)C)(C(C)C)N1C=C(C2=C1N=CC=C2)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
