3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
3.5934 -2.1132 -0.1375 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5384 -0.1769 2.2462 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8688 1.6121 -1.9646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5193 -0.3726 -0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6697 0.9740 1.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4830 -0.2968 -0.1199 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7570 2.9551 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 3.9279 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7776 3.2182 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 1.6383 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7372 0.4072 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3698 -1.4980 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 0.6193 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 -0.4811 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8331 -2.3671 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 -0.1296 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0215 -1.5008 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 0.4258 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 -0.7185 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1953 -1.0375 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2211 -0.5416 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 -1.5379 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3112 -1.8569 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1635 -2.1072 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1562 0.4244 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6056 0.5336 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7661 3.3710 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6517 3.6478 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6007 4.9813 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4729 3.7941 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5459 2.4836 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 0.7535 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2446 -2.1532 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2659 -1.2042 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6442 1.0826 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6658 1.4136 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5866 -2.9156 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 -3.1017 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4301 1.4820 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 -0.8700 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5631 -1.7329 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5144 -2.3034 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0317 -2.7461 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0749 -0.4523 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6999 0.9606 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1135 1.1951 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
3 10 2 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 25 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
4.2 InChl
InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3
4.3 InChlKey
DTGLZDAWLRGWQN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4
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
