3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.0783 -0.6744 1.9563 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2722 3.9049 0.9407 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8403 3.4547 -1.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2779 -2.7475 -0.1654 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1692 0.0398 1.8168 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2643 -0.7882 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0909 -1.4665 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4976 0.6279 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2355 -1.7061 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 -0.6399 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 -1.0991 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5464 -0.2434 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -2.9095 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3140 1.6171 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1041 0.1606 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9477 -0.4485 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6682 -1.4351 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2910 -0.2083 -1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4063 0.6088 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6127 0.2428 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1649 0.6474 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5198 3.0625 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8254 0.9183 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5091 0.7467 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4684 -1.2072 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5726 -3.4707 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9619 -3.8652 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0246 1.3813 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2983 1.5264 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1761 -2.3033 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7978 -0.5954 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1699 -1.1888 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3670 0.2799 2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 -0.5173 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8301 0.9201 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2239 0.2821 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1944 0.9935 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3905 4.8445 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 22 1 0 0 0 0
2 38 1 0 0 0 0
3 22 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 26 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 2 0 0 0 0
9 17 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 27 1 0 0 0 0
14 22 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
4.2 InChl
InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-
4.3 InChlKey
JNDVEAXZWJIOKB-JYRVWZFOSA-N
4.4 Canonical SMILES
CC1=CNC(=C1CCC(=O)O)C=C2C3=CC=CC=C3NC2=O
4.5 lsomeric SMILES
CC1=CNC(=C1CCC(=O)O)/C=C\2/C3=CC=CC=C3NC2=O
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
