3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-0.5261 -1.7302 0.0875 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 -1.5834 2.0168 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7139 -1.4130 1.3208 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4022 -2.9255 0.4720 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0429 2.5405 -0.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3793 5.1162 -0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 1.9398 2.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5685 0.7810 1.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 -3.5337 -0.6881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8489 2.7902 0.5524 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9311 -2.7586 -0.3528 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8497 -1.3795 0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0072 0.3263 -2.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6679 -0.6172 -1.3241 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9821 4.8648 -0.5088 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0197 4.2037 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 3.7639 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6215 0.4077 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 -0.4893 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1716 -1.6787 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 -0.1431 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 1.7598 1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7626 6.1653 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3472 -4.0085 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9610 0.4453 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0925 -0.2730 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3426 -2.6271 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9423 0.2228 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7735 -5.1717 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7356 -4.2506 -2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 0.8642 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9969 -0.6724 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3021 -1.2325 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1005 1.9117 -1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 -1.6150 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 4.3122 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 4.5214 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1787 3.8276 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6292 3.7220 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8139 6.0252 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 6.5845 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 6.9163 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2563 -3.9777 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8725 1.5318 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 0.0865 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3980 5.4663 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5626 -4.9575 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8338 -5.4238 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2141 -6.0744 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7962 -4.4749 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1777 -5.1048 -2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4936 -3.3790 -2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7175 -2.0074 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 -0.2515 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6912 -1.3921 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3345 0.5528 -2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5900 2.3968 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 2.6885 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 1.4834 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 35 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 46 1 0 0 0 0
7 22 2 0 0 0 0
8 26 2 0 0 0 0
9 27 2 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
11 27 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 56 1 0 0 0 0
14 32 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
19 26 1 0 0 0 0
21 25 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
24 43 1 0 0 0 0
25 28 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 34 1 0 0 0 0
32 35 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(4S)-4-hydroxy-4-methyl-1,2-oxazolidine-2-carbonyl]-3-methyl-6-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1-propan-2-ylthieno[2,3-d]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)/t20-/m0/s1
4.3 InChlKey
PRNXOFBDXNTIFG-FQEVSTJZSA-N
4.4 Canonical SMILES
CC1=C(C(=NN1)C(F)(F)F)CC2=C(C3=C(S2)N(C(=O)N(C3=O)C)C(C)C)C(=O)N4CC(CO4)(C)O
4.5 lsomeric SMILES
CC1=C(C(=NN1)C(F)(F)F)CC2=C(C3=C(S2)N(C(=O)N(C3=O)C)C(C)C)C(=O)N4C[C@](CO4)(C)O
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
