3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
1.2688 0.7889 0.9801 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.3158 -3.2876 -1.6492 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9357 2.1380 -0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 1.8479 -1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5947 0.9639 1.1753 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3689 1.1035 0.7447 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 2.0686 -0.9537 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 0.6212 0.9525 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3623 -1.8918 -1.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9765 0.1727 2.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4881 0.3972 2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6540 1.4842 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0328 1.0840 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1060 1.3945 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6413 -0.0819 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2714 1.4797 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 2.1160 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7967 -0.0381 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0515 -1.2086 1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6867 1.3378 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9789 2.8321 -2.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3624 -1.1211 -1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6171 -2.2915 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7725 -2.2478 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6288 0.4108 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 -0.8465 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8399 -2.0956 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8848 -0.7993 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3136 -3.2429 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0634 -3.0883 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2404 -0.8792 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3166 0.5006 3.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 1.0265 2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9651 -0.5643 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2653 2.0098 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4564 1.1921 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4816 0.8333 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9368 -1.2548 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 2.1585 -3.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1457 3.2398 -2.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 3.6683 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4835 -1.0875 -2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9368 -3.1689 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5695 0.2169 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7799 0.3554 2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1865 1.2828 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2487 -2.1860 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1406 0.1450 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1023 -4.2268 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4559 -3.9519 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 24 1 0 0 0 0
3 12 2 0 0 0 0
4 20 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 14 2 0 0 0 0
7 17 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
8 44 1 0 0 0 0
9 28 1 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
4.2 InChl
InChI=1S/C21H20FN5O2S/c1-14-18(19(28)24-12-16-3-2-8-23-11-16)30-20(25-14)27-10-9-26(21(27)29)13-15-4-6-17(22)7-5-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,28)
4.3 InChlKey
OVFKEMNMAWPWAV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)N2CCN(C2=O)CC3=CC=C(C=C3)F)C(=O)NCC4=CN=CC=C4
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
