3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 0 0 0 0 0 0999 V2000
-2.1627 1.2053 0.1233 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9513 1.7695 0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6508 -1.8259 -0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -0.5673 -0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7724 -1.2921 -0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6034 0.2631 0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9210 0.4458 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1648 1.5973 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8674 -0.4528 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8557 -0.6637 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6403 1.8045 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 -0.2377 -1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3321 -0.4470 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5718 0.9092 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5609 0.6994 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2650 -1.3392 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4327 0.6456 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3644 -0.7804 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 0.3169 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8856 -2.0714 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8633 0.0765 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 -2.3034 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3872 -1.2153 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2796 -0.0860 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7122 -0.6047 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0250 0.0644 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1274 -0.6145 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1304 1.3611 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3692 0.0206 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3721 1.9962 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4916 1.3260 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6710 2.5654 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1632 -0.9376 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1436 -1.2980 2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3483 2.3195 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3545 2.4665 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0454 0.3784 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8583 -1.2099 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8481 -1.4301 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0269 0.0176 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3085 1.5462 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6598 0.7717 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6486 0.5578 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2902 1.1858 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7813 -2.3200 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3476 -1.5162 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3070 -1.4217 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 1.3426 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 -2.9184 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8710 -3.3183 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 1.2595 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0488 -1.6295 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2972 1.9073 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2408 -0.5009 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4699 3.0093 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4588 1.8199 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 17 2 0 0 0 0
3 25 2 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 47 1 0 0 0 0
5 23 1 0 0 0 0
5 24 2 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 51 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 34 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
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
4.2 InChl
InChI=1S/C25H25N3O2S/c29-22(18-4-2-1-3-5-18)28-24-27-20-7-6-19(11-21(20)31-24)26-23(30)25-12-15-8-16(13-25)10-17(9-15)14-25/h1-7,11,15-17H,8-10,12-14H2,(H,26,30)(H,27,28,29)
4.3 InChlKey
MVSSJPGNLQPWSW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC5=C(C=C4)N=C(S5)NC(=O)C6=CC=CC=C6
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
