3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
2.0585 -0.4452 0.4005 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7784 -1.6817 -2.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1873 0.5288 1.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 3.2598 -0.5460 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2242 -3.6161 -1.1006 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5046 -0.0723 -0.2528 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 1.8469 0.1020 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2591 -1.7113 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7607 -1.4731 -0.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5788 -2.9796 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1642 -4.2798 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6637 -4.3891 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2073 -2.2422 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2358 0.8214 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0201 2.2330 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 2.6835 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1259 3.0598 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5851 4.0140 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 1.0481 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9572 4.3903 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5886 -0.1822 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 2.1699 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 4.8673 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 -1.1328 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9815 1.0996 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9389 -0.5931 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9988 -2.4670 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3001 -1.9159 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3386 -2.8413 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7681 -1.7454 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7006 -0.8679 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2022 -1.7616 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6614 -3.0141 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1095 -2.9211 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4749 -5.1106 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 -4.3910 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0919 -4.0800 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 -5.4312 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8615 -4.1378 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5486 0.2730 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1182 2.6951 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 0.8865 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 4.4658 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8151 5.0547 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5572 5.9036 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5297 1.9827 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7037 0.1204 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2527 -3.1982 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3395 -2.2190 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6290 -3.8677 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 22 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 39 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 40 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 25 2 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
23 45 1 0 0 0 0
24 27 2 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[(2-oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide
4.2 InChl
InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)
4.3 InChlKey
TUSCYCAIGRVBMD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCNC(=O)C(C1)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4S3
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
