3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-4.8540 1.7414 -0.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 2.6917 1.6427 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7136 -1.8806 0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4840 -1.9425 -1.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7669 1.0397 0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 0.6555 0.7140 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 0.5710 1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2965 -0.5883 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4573 -0.2675 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7542 0.7051 2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8449 1.5547 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7580 -1.8835 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1093 -1.1813 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4193 1.4856 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3992 -2.8079 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5570 -2.4601 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4318 1.0175 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 0.0670 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8508 2.3477 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3245 0.4468 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6351 2.4494 -1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0066 2.7275 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 1.7771 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7581 -1.3308 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3213 -3.2547 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3315 -3.6807 2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0516 1.2279 2.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 -0.2775 2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 2.5746 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 -2.1722 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0108 -0.9141 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9880 -3.8083 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0389 -3.1938 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9971 -0.3264 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 3.1451 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9090 -0.2837 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5640 2.9518 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8558 3.2054 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3500 1.7632 -2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3342 3.7630 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6436 2.0729 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3156 -3.3739 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 -3.8693 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 -3.0613 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 -4.7288 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3282 -3.5487 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 21 1 0 0 0 0
2 14 2 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 24 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 24 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[[2-(1-methoxyindol-3-yl)acetyl]amino]benzoate
4.2 InChl
InChI=1S/C20H20N2O4/c1-3-26-20(24)16-9-4-6-10-17(16)21-19(23)12-14-13-22(25-2)18-11-7-5-8-15(14)18/h4-11,13H,3,12H2,1-2H3,(H,21,23)
4.3 InChlKey
MVKSPIUDUGBZLB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=CC=C1NC(=O)CC2=CN(C3=CC=CC=C32)OC
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
