3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
-6.6850 -3.6533 1.1172 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.4508 2.9818 -1.9344 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 -1.1689 1.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6484 -1.1208 -1.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7510 2.0690 2.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0818 0.3850 0.3007 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9576 -0.3980 0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7213 -1.1099 0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9046 -1.7856 0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6018 -3.4101 -1.2174 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 1.3982 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4605 0.1362 0.6620 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2404 1.2878 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1963 0.3026 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9785 -0.2803 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3570 -1.7653 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9315 0.3616 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7650 -1.7726 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3196 0.2775 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 -0.0102 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4553 0.7066 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5917 -0.1234 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3134 1.3778 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6715 1.9998 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8683 0.4226 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0298 1.7026 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9910 -0.9976 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0852 0.3343 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7365 -0.3081 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7235 0.6073 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3749 -0.0350 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 2.2835 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0009 1.6133 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2067 3.4249 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7913 2.7547 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8942 3.6606 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6348 -2.8951 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1454 -4.7689 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4682 -4.4845 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0212 2.3927 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1668 1.1507 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4635 -0.2236 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3221 -2.3973 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6744 -2.2087 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6460 1.4195 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9708 -0.0346 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0832 -2.8087 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7636 -1.2832 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3358 0.8292 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0478 0.7582 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 -0.8052 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 2.7732 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6455 -1.1268 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 2.2967 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7189 0.4690 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1159 -0.6445 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3697 0.9278 -2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7535 -0.1614 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9417 0.9520 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1035 -1.5635 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2958 4.1392 2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5094 4.5492 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9412 2.8003 3.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8641 -5.5533 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5714 -5.0346 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
2 35 1 0 0 0 0
3 15 2 0 0 0 0
4 27 2 0 0 0 0
5 32 1 0 0 0 0
5 63 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 53 1 0 0 0 0
9 27 1 0 0 0 0
9 37 1 0 0 0 0
9 60 1 0 0 0 0
10 37 2 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 23 1 0 0 0 0
12 27 1 0 0 0 0
12 42 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 2 0 0 0 0
20 51 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 32 2 0 0 0 0
23 33 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 54 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
33 59 1 0 0 0 0
34 36 2 0 0 0 0
34 61 1 0 0 0 0
35 36 1 0 0 0 0
36 62 1 0 0 0 0
38 39 2 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
4.2 InChl
InChI=1S/C29H26FN5O3S/c30-21-5-8-25(36)24(16-21)26(27(37)33-29-32-11-14-39-29)35-17-20-2-1-19(15-23(20)28(35)38)18-3-6-22(7-4-18)34-12-9-31-10-13-34/h1-8,11,14-16,26,31,36H,9-10,12-13,17H2,(H,32,33,37)
4.3 InChlKey
VHQVOTINPRYDAO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=CC=C(C=C2)C3=CC4=C(CN(C4=O)C(C5=C(C=CC(=C5)F)O)C(=O)NC6=NC=CS6)C=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
