3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-3.0857 -0.9302 -0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7046 1.7918 -0.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3460 4.1566 0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6670 -1.4603 2.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5658 -0.0239 0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4314 -0.0430 -1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 2.7307 1.9347 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8082 1.1264 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 -1.0764 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 -0.5385 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5246 0.8522 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8432 -0.1771 -1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5469 2.4040 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8390 -1.3939 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7026 -2.4324 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6368 -0.4867 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5048 1.8327 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6736 -2.7524 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5790 3.1771 -1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4213 -3.2616 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 -1.4471 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8240 0.1920 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 3.0489 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9072 -1.7342 1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5597 -0.0953 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 -1.5037 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1013 -1.0585 2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0606 -0.8971 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9757 -0.9817 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 0.7345 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 3.0624 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 2.2306 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 -2.8427 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5230 -3.4305 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 3.4541 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1625 4.0960 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 2.5857 -2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3164 -4.3188 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2618 -2.0105 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1912 0.9434 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5521 -2.4855 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4897 0.4306 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0872 -1.2948 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8364 -2.5822 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 -1.2826 3.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5447 1.7712 2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3869 3.4558 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5586 -1.0824 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 26 1 0 0 0 0
2 17 2 0 0 0 0
3 23 2 0 0 0 0
4 28 1 0 0 0 0
4 48 1 0 0 0 0
5 28 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 23 1 0 0 0 0
7 46 1 0 0 0 0
7 47 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 24 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
24 27 2 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 28 1 0 0 0 0
26 43 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-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetic acid
4.2 InChl
InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
4.3 InChlKey
BHLXTPHDSZUFHR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC=C2OCC(=O)O)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
