3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-1.1080 -4.3467 1.0251 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 0.4931 0.1459 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 1.8614 0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4046 2.2274 -0.7763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5847 2.0334 1.9013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4610 -1.1675 0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 0.3157 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -0.9001 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 1.5634 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3614 0.1201 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2530 -1.8138 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7892 2.6220 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 -1.3119 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 -3.1241 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 1.0436 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3458 -2.6196 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4319 -3.5099 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 2.1443 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7708 1.3215 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0305 1.3956 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9111 0.5232 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2547 1.1289 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 1.3467 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2258 1.9867 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2983 -1.5861 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1808 3.5329 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 2.9117 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6908 -0.6360 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3659 -2.9428 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 -4.5181 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5607 2.1951 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0352 1.6533 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2612 2.1585 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7196 0.4726 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1178 -0.3644 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6511 0.1686 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8203 1.1274 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0364 0.3801 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5661 2.0390 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0863 0.7722 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 15 2 0 0 0 0
5 18 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 17 2 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 7-bromo-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate
4.2 InChl
InChI=1S/C16H18BrNO4/c1-3-21-13(19)9-8-11-10-6-5-7-12(17)14(10)18-15(11)16(20)22-4-2/h5-7,18H,3-4,8-9H2,1-2H3
4.3 InChlKey
DTQNLJAIBKGNDT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCC1=C(NC2=C1C=CC=C2Br)C(=O)OCC
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
