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
3.6113 2.0887 -0.5024 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8449 0.4262 -1.9634 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5732 -1.8093 1.7286 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5631 0.3042 -0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 -0.8476 1.5461 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4500 0.2842 -0.0942 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7746 -2.9402 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9484 -3.1107 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8333 -3.9560 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6791 -1.7059 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7414 -0.3874 -0.2421 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4472 1.5693 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6398 -0.6062 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8977 0.4768 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8186 2.3892 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 0.1221 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0183 1.5004 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 -0.4587 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 0.8389 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9621 0.9111 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2473 0.4972 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9627 1.6352 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0268 1.7075 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 2.0696 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0568 -0.4172 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5457 -0.5813 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8205 -3.3333 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7314 -2.3630 -1.2584 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7727 -3.5877 -2.2015 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -5.0021 -0.1374 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5234 -3.7565 0.8002 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8827 -0.6208 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5077 1.3891 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 2.2136 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 -0.9613 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7428 -1.4761 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 2.8370 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 3.2029 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4469 -1.5242 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1881 0.6550 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7413 1.9170 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0753 2.0487 2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8557 2.6903 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0247 0.4006 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8935 -1.1521 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8091 -1.1283 -0.3502 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 4 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-(2,2,3,3-tetradeuteriocyclopropyl)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
4.3 InChlKey
DTGLZDAWLRGWQN-KXGHAPEVSA-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])[2H])C(=O)C(C2=CC=CC=C2F)N3CCC4=C(C3)C=C(S4)OC(=O)C)[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
