3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
0.0008 -1.3205 -0.0290 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 2.7175 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1955 3.6146 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5443 -2.2453 -0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8709 0.3794 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2310 0.0691 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9598 -0.2953 0.3733 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3059 -0.9451 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8323 1.0710 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 -1.2371 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5295 1.7907 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4938 -0.5055 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3518 0.8687 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4479 -0.0112 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4179 -1.2092 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4278 -2.2789 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0238 1.2492 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8651 0.1578 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 2.6040 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0117 -1.1090 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4691 -0.8934 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4723 -1.7853 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6471 -0.9979 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2279 0.3117 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8904 -0.1113 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6545 1.7485 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8231 0.9474 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9049 -1.6451 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 -2.0805 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6239 2.1980 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3897 2.6330 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5578 0.8588 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4103 -0.5363 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3067 0.3417 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7098 -1.9515 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3389 -0.3058 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4110 -1.6241 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2442 -2.1462 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4355 -2.6974 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7359 -3.0397 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7305 0.9545 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1674 3.6559 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4058 -2.8630 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6714 -1.3416 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7423 1.2606 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 42 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
6 41 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 25 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
13 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-tert-butyl-2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
4.2 InChl
InChI=1S/C18H21NO4S/c1-18(2,3)10-6-7-11-13(9-10)24-16(14(11)17(21)22)19-15(20)12-5-4-8-23-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)(H,21,22)
4.3 InChlKey
ACLUEOBQFRYTQS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)O)NC(=O)C3=CC=CO3
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
