3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-5.7722 -3.2541 -1.6217 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.3466 -0.3028 0.1110 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3202 -1.8424 -0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 3.5781 0.8960 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5083 3.0507 0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1252 0.3076 -3.4021 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 0.6488 -1.1026 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2384 -1.6300 1.6580 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4180 1.0978 0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1310 0.2248 0.0976 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3400 0.3188 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6273 -2.9064 2.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2139 -0.7207 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 -1.2010 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1095 1.4241 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5116 -0.2059 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7932 1.7320 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0321 -3.0505 3.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1011 -4.0265 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1565 -2.9795 2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0251 -2.0543 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6343 -0.9610 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1805 1.2246 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6918 2.7118 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6009 0.0440 -2.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 -2.8216 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4224 -2.2814 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0402 0.9472 -1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6095 1.0305 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3290 0.4759 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8982 0.5591 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4573 4.9026 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7579 0.2818 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7517 5.6781 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4781 0.8253 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3252 -1.0098 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 1.7214 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4857 2.4347 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 2.3084 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3031 -4.0106 4.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0621 -2.9880 3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 -2.2532 4.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 -5.0079 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9867 -3.9636 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5441 -4.0227 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4759 -3.8946 2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 -2.1279 2.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 -2.9844 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0504 -2.5160 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6295 -0.5293 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1438 -0.7578 -2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9829 -3.8482 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7227 1.0971 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 1.2430 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9882 0.2643 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2184 0.4117 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 4.8475 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 5.3964 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2654 5.7232 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4335 5.1831 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5658 6.6975 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 33 1 0 0 0 0
3 14 2 0 0 0 0
4 24 1 0 0 0 0
4 32 1 0 0 0 0
5 24 2 0 0 0 0
6 25 2 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
13 21 1 0 0 0 0
15 24 1 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 26 2 0 0 0 0
21 49 1 0 0 0 0
22 27 2 0 0 0 0
22 50 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 33 2 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
4.2 InChl
InChI=1S/C25H27Cl2N3O4/c1-5-34-24(33)21-20(18-11-10-17(27)12-19(18)28-21)22(23(32)29-25(2,3)4)30(14-31)13-15-6-8-16(26)9-7-15/h6-12,14,22,28H,5,13H2,1-4H3,(H,29,32)
4.3 InChlKey
OTUBDDRFPQLPKD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)Cl)C(C(=O)NC(C)(C)C)N(CC3=CC=C(C=C3)Cl)C=O
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
