3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
1.3044 -4.2872 -0.2608 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3214 -2.5419 -1.3095 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8966 -1.3741 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6251 1.9190 -0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 -1.5906 1.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4678 0.3032 0.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2297 -1.7728 1.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8995 -0.0866 -0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6741 2.6938 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7209 3.6869 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3798 1.2385 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2461 3.3844 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9179 0.9808 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9790 1.9241 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2621 -0.3322 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6619 1.2768 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8840 -1.0957 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6438 -0.8635 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1335 -2.3085 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 -1.8444 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0513 1.3768 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1429 -3.2894 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5267 1.4336 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0973 -3.0573 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6799 2.6566 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8916 0.1802 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1968 2.6179 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 -0.4732 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 -0.7551 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5785 2.7975 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7120 2.9399 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8776 3.6440 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9596 4.7093 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8712 0.5637 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8049 1.0386 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6097 3.9152 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9997 3.7616 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 0.0583 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4132 0.5129 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3677 1.2323 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1954 1.5595 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1554 2.3127 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -4.2290 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3873 2.7940 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3082 3.5243 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2103 -0.7030 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1858 0.0630 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5222 2.5153 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6044 1.7783 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6254 3.5419 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0310 0.4105 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0811 -0.3036 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 20 1 0 0 0 0
5 28 1 0 0 0 0
6 26 1 0 0 0 0
6 29 1 0 0 0 0
7 29 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
4.2 InChl
InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3
4.3 InChlKey
IRECWLYBCAZIJM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl
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
