3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-3.0828 -0.9425 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 1.7803 -0.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3570 4.1500 0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5279 -0.0274 0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4320 -0.0443 -1.0519 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6679 2.7290 1.9299 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7082 -1.4135 2.1007 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 1.1240 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5255 -1.0802 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 -0.5450 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5265 0.8465 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8442 -0.1751 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5407 2.4038 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8348 -1.4034 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 -2.4362 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6384 -0.4804 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 1.8250 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6657 -2.7620 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5711 3.1745 -1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4119 -3.2683 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1755 -1.4405 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8237 0.2019 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1681 3.0436 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -1.5156 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9117 -1.7236 1.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5599 -0.0814 1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1038 -1.0442 2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0574 -0.8950 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9790 -0.9807 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 0.7365 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1574 3.0625 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 2.2337 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6770 -2.8445 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 -3.4422 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5585 3.4483 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1521 4.0952 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 2.5830 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 -4.3258 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2673 -2.0066 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1890 0.9531 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 -1.3201 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 -2.5952 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5584 -2.4746 2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4884 0.4474 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6774 -1.2651 3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 1.7704 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3966 3.4560 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2950 -2.1311 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6336 -1.0886 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 17 2 0 0 0 0
3 23 2 0 0 0 0
4 28 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 23 1 0 0 0 0
6 46 1 0 0 0 0
6 47 1 0 0 0 0
7 28 1 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 19 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 18 2 0 0 0 0
15 20 2 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
24 28 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(2-amino-2-oxoethoxy)-1-benzyl-2-ethylindol-3-yl]-2-oxoacetamide
4.2 InChl
InChI=1S/C21H21N3O4/c1-2-14-19(20(26)21(23)27)18-15(9-6-10-16(18)28-12-17(22)25)24(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,25)(H2,23,27)
4.3 InChlKey
HJPAGOZVVSAGKR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC=C2OCC(=O)N)C(=O)C(=O)N
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
