3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
-3.4197 -2.6256 0.1901 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4981 0.2812 0.0473 Si 0 0 0 0 0 0 0 0 0 0 0 0
-4.7187 1.2393 0.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0502 -0.1474 -1.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0748 -0.7265 0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 0.9458 -0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 1.6823 1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6787 1.2003 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1894 -0.6360 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8462 2.9743 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 1.2450 2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 1.7024 -1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 0.3600 -2.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3772 -1.8039 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4134 -1.1250 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 -0.3215 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1139 -2.0783 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0406 -1.4418 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1816 -2.5488 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4273 -1.2501 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8886 0.0433 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 1.0717 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3070 0.3439 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0998 1.6155 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 1.9146 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0122 2.0679 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9759 0.0999 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 3.7221 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 3.4256 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 2.8292 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0671 2.0222 3.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3699 0.3252 3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8396 1.0714 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1188 2.3489 -2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4880 2.2940 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8053 0.8836 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2751 0.9401 -3.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 0.0629 -2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 -0.5500 -2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6970 -2.6400 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2854 -1.4868 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3913 -2.2088 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3596 -1.6731 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4821 -0.2861 2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 -1.7911 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 -2.6276 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4677 -3.5785 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2904 2.0916 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3429 2.0977 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7323 0.7375 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2725 2.3281 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 23 2 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 16 2 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 14 1 0 0 0 0
9 15 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
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-chloro-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-5-carboxylate
4.2 InChl
InChI=1S/C18H27ClN2O2Si/c1-11(2)24(12(3)4,13(5)6)21-9-8-14-16(19)15(18(22)23-7)10-20-17(14)21/h8-13H,1-7H3
4.3 InChlKey
DBLJKHYYRJYZLR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)[Si](C(C)C)(C(C)C)N1C=CC2=C(C(=CN=C21)C(=O)OC)Cl
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
