3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-0.4842 1.6623 0.0728 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 1.9639 0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 -2.9221 1.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3473 -0.2141 0.2414 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7634 -2.9379 -1.0856 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7940 0.1022 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 1.0529 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3160 -0.6508 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 -0.1056 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3797 0.7397 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 -0.1455 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6749 -0.7633 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7866 0.2571 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5383 1.5869 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1255 1.2234 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 2.2416 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 0.0218 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 -0.8400 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9151 -2.2726 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8813 -0.5016 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4686 1.3893 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8183 1.9221 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9246 -0.2798 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2161 -1.7390 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3442 0.1781 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2882 -0.7578 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7671 -1.6053 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 -1.1602 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8410 0.4439 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7537 -0.1602 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5113 1.4034 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3690 2.2769 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9633 3.0490 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3538 2.6885 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6182 -1.1937 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 -2.4471 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 -3.9446 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 10 2 0 0 0 0
3 19 2 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 35 1 0 0 0 0
5 19 1 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(cyclobutanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
4.2 InChl
InChI=1S/C14H18N2O2S/c15-12(17)11-9-6-1-2-7-10(9)19-14(11)16-13(18)8-4-3-5-8/h8H,1-7H2,(H2,15,17)(H,16,18)
4.3 InChlKey
QRHDGJXWJONJSG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3CCC3)C(=O)N
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
