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
0.1124 4.5921 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6698 -1.9334 -0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2243 0.2959 1.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 -2.9335 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0401 0.7034 -2.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4910 -1.4702 -2.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5901 0.5510 0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3726 -0.9518 0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 1.2931 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 -0.1298 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8243 1.6948 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7856 -0.5566 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 2.2811 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2089 3.0403 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8532 3.6310 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 -1.8930 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8896 -0.7160 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1957 4.0024 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2939 -1.8934 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2860 -1.5007 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8599 -0.8956 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0613 -1.7523 1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2092 -0.5420 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4106 -1.3987 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9845 -0.7936 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2995 -3.2188 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0736 -0.6219 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4668 4.1475 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8009 -3.0314 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6003 0.5352 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5476 1.9748 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5632 -1.9164 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2537 3.3304 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 -2.4496 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6369 -2.5903 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 5.0556 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6290 -2.2208 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6717 -0.0731 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0143 -1.5941 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0352 -0.5189 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9638 -3.7686 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0224 -3.7768 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 3.5649 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 3.6131 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 5.0414 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1467 -2.4653 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0891 -2.4573 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3150 -3.9963 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 0.8791 -2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 28 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 27 1 0 0 0 0
5 49 1 0 0 0 0
6 27 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
11 14 1 0 0 0 0
12 19 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
18 36 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
24 25 2 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 29 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]benzoic acid
4.2 InChl
InChI=1S/C21H20N2O6/c1-3-29-21(27)19-18(15-11-13(28-2)8-9-16(15)22-19)23-17(24)10-12-6-4-5-7-14(12)20(25)26/h4-9,11,22H,3,10H2,1-2H3,(H,23,24)(H,25,26)
4.3 InChlKey
TZFHJIZXNQCLMF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)OC)NC(=O)CC3=CC=CC=C3C(=O)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
