3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-1.3292 -3.4532 -0.9168 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9641 -0.1884 0.6258 Si 0 0 0 0 0 0 0 0 0 0 0 0
3.6763 2.8784 0.3413 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 1.0886 1.5689 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4194 1.0212 -0.5112 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3574 1.5804 -0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2144 -1.8202 -0.4914 O 0 5 0 0 0 0 0 0 0 0 0 0
3.5964 -1.7502 1.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 1.3691 -0.7051 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 -0.9472 -0.8189 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 -1.6815 0.3884 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.6689 1.6605 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6562 -0.9682 1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6618 -0.5099 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8691 -0.9359 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6330 2.1177 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 1.9855 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1962 0.0269 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 -0.1303 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 1.1731 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0810 2.0752 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 -1.4414 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 1.5268 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0994 -2.4887 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1987 -2.1882 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3667 2.0056 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6219 2.1489 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8026 -2.0506 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7066 -0.5571 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6531 -0.7832 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7401 -0.0780 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8531 -1.5845 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4416 -0.0660 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5929 -0.4618 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0876 -2.0075 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8704 -0.8086 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5743 3.2126 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9172 1.8052 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 3.0716 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 1.6112 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0892 3.1566 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 -3.5199 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
8 11 2 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 18 1 0 0 0 0
10 25 2 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
M CHG 2 7 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
2-[[6-chloro-4-nitro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
4.2 InChl
InChI=1S/C14H17ClF3N3O3Si/c1-25(2,3)5-4-24-8-20-7-9(14(16,17)18)12-10(21(22)23)6-11(15)19-13(12)20/h6-7H,4-5,8H2,1-3H3
4.3 InChlKey
XHUJDCUEPMDAEO-UHFFFAOYSA-N
4.4 Canonical SMILES
C[Si](C)(C)CCOCN1C=C(C2=C1N=C(C=C2[N+](=O)[O-])Cl)C(F)(F)F
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
