3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-2.8314 -1.8163 -3.2438 I 0 0 0 0 0 0 0 0 0 0 0 0
0.9817 2.6219 0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0880 1.6183 0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3907 -1.7027 1.1868 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9088 -2.3967 -1.0971 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 -0.9388 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4212 -0.7359 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1031 -0.8760 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 0.3239 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 -2.3189 2.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9772 0.1179 3.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1951 -0.0106 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4853 -1.2869 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9798 -1.2692 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3318 -0.4267 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1557 1.5339 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1608 0.6519 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6978 -1.9362 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3665 3.8903 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3140 -0.7639 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0853 -1.2133 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4372 -0.3706 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6403 -1.2597 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3781 0.0146 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5329 -0.6831 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 3.7969 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 4.9258 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 4.2268 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5032 -1.8296 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8926 -1.8873 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 -3.1592 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9906 -2.3913 3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2363 -2.4540 3.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1442 1.1317 2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7873 -0.1103 3.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 0.1405 3.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3294 -2.5971 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0341 -1.6445 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4778 -0.1255 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9805 1.6413 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8900 -2.9294 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3882 -0.0202 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1164 0.5339 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0497 0.2609 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3220 -0.6111 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7039 4.7974 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3682 3.2427 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1607 3.3108 -2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0876 5.9285 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0841 4.9611 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1683 4.6595 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8257 5.2875 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0484 4.0283 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 3.6747 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0397 -2.7976 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3890 -1.7268 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8382 -1.8442 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 16 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 30 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 21 1 0 0 0 0
14 38 1 0 0 0 0
15 22 2 0 0 0 0
15 39 1 0 0 0 0
17 24 2 0 0 0 0
17 40 1 0 0 0 0
18 23 2 0 0 0 0
18 41 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 30 1 0 0 0 0
24 43 1 0 0 0 0
25 29 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 6-cyano-2-[2-(4-ethyl-3-iodophenyl)propan-2-yl]-1H-indole-3-carboxylate
4.2 InChl
InChI=1S/C25H27IN2O2/c1-7-16-9-10-17(13-19(16)26)25(5,6)22-21(23(29)30-24(2,3)4)18-11-8-15(14-27)12-20(18)28-22/h8-13,28H,7H2,1-6H3
4.3 InChlKey
QJJFMODIDDQXRV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C=C(C=C1)C(C)(C)C2=C(C3=C(N2)C=C(C=C3)C#N)C(=O)OC(C)(C)C)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
