3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-5.0161 2.8846 -1.9527 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 2.1425 1.0778 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6063 -1.5395 -1.0801 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 -3.2370 2.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0251 2.0272 2.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2638 2.6329 1.2448 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3900 -1.8902 0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5229 -0.0466 0.3204 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5871 -1.5203 -0.1221 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1619 -1.1287 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 -2.0304 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5173 -2.7506 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 -3.2241 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9975 -1.5053 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8678 -0.2521 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0790 -1.9270 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0730 1.1085 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 0.5705 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2775 -1.9460 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 0.1090 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5334 -2.3182 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 1.5544 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3838 -1.1276 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1146 3.1863 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 1.6360 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4520 1.8774 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4481 2.0486 -1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6008 2.2900 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5989 2.3757 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2550 -0.7856 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8043 -2.4095 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1906 -3.5716 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 -3.5082 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1357 -4.0720 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4868 -2.7715 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9703 -1.1062 1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4869 2.0053 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2797 0.8411 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4129 -2.9068 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1301 0.6966 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 2.6227 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 3.9664 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 3.6533 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4130 1.4022 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 1.8142 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7166 -3.5130 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4312 2.1133 -2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4904 2.5410 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 46 1 0 0 0 0
7 21 2 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
4.2 InChl
InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)
4.3 InChlKey
NXFFJDQHYLNEJK-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC(=CC2=C1N(C3=C2CCC3CC(=O)O)CC4=CC=C(C=C4)Cl)F
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
