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
-3.6068 2.0934 0.4979 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 0.4212 1.9642 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5329 -1.8032 -1.7248 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5594 0.3104 0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3590 -0.8483 -1.5418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 0.2856 0.0953 N 0 0 2 0 0 0 0 0 0 0 0 0
1.7587 -2.9395 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8086 -3.9629 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9336 -3.1204 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6707 -1.7028 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 -0.3862 0.2453 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4514 1.5727 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6369 -0.6030 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 0.4738 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8141 2.3923 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9464 0.1260 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0141 1.5043 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2503 -0.4540 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9063 0.8329 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 0.9080 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2438 0.5023 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 1.6260 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0335 1.7012 -1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0363 2.0602 -1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0533 -0.4136 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5425 -0.5766 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8025 -3.3262 0.6612 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5507 -5.0073 0.1309 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4977 -3.7673 -0.8078 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7220 -2.3785 1.2527 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7566 -3.5972 2.1965 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8854 -0.6208 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 2.2155 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5118 1.3954 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4610 -0.9553 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7424 -1.4745 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 2.8378 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9165 3.2078 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4446 -1.5194 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 0.6540 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7532 1.9057 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0814 2.0422 -2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8661 2.6786 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8061 -1.1257 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8910 -1.1445 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0205 0.4058 -0.5648 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
M ISO 5 27 2 28 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
[5-[1-(2-fluorophenyl)-2-oxo-2-(1,2,2,3,3-pentadeuteriocyclopropyl)ethyl]-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/i6D2,7D2,13D
4.3 InChlKey
DTGLZDAWLRGWQN-GEXSZOTCSA-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
[2H]C1(C(C1([2H])C(=O)C(C2=CC=CC=C2F)N3CCC4=C(C3)C=C(S4)OC(=O)C)([2H])[2H])[2H]
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
