3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
0.2267 -4.4014 0.1315 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1577 2.0022 1.8906 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 1.6803 2.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8373 0.3670 -0.3737 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1870 -0.2072 -1.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9091 0.2554 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 1.0725 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1129 -0.9867 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3413 -0.8939 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2871 0.6222 -2.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0979 0.8724 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2432 2.4621 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3852 -2.1901 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 -1.9487 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 0.8636 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9121 -3.2534 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1408 -3.1323 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6279 2.1339 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9509 1.5459 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2186 -0.0283 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5110 1.2326 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6917 2.3152 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0329 -1.1034 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5959 1.3833 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1116 -0.9539 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3937 0.2908 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1069 1.4927 -2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 -0.2040 -2.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 1.5805 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7968 0.0350 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0673 2.4888 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3779 2.9293 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5079 3.0918 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -2.3160 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 -1.8655 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5304 -3.9707 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 2.9709 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8784 3.3062 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8323 -2.0890 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8254 2.3534 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7288 -1.8117 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2310 0.4110 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0945 2.4487 2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
2 43 1 0 0 0 0
3 19 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 15 2 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 19 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 2 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 36 1 0 0 0 0
18 22 2 0 0 0 0
18 37 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetic acid
4.2 InChl
InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)
4.3 InChlKey
FATGTHLOZSXOBC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)F)CC3=NC4=CC=CC=C4C=C3
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
