3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
11.7034 -0.5768 0.1896 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 0.3316 1.8506 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9092 0.0722 1.2439 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5976 -3.7980 -1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4745 -0.9109 2.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1533 0.9808 1.6658 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0964 -1.9161 0.2177 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 1.2771 -0.5963 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 0.5858 -0.5108 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0669 -1.8649 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7853 -3.2286 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7737 -2.4791 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5000 -3.7752 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4509 -0.8642 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8388 0.4146 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8939 1.4042 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1820 0.6293 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4836 1.2098 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2923 2.6082 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5803 1.8335 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 1.1060 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6355 2.8229 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8617 0.6699 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5324 0.8335 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5861 0.7723 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 1.2126 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 1.0486 -1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2547 0.3498 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7664 0.2228 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2509 0.0234 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7970 -1.2539 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0817 1.1154 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1737 -1.4393 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4588 0.9301 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0046 -0.3474 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1786 -0.8479 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9268 -2.4515 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6287 -3.8821 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7068 -3.1811 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8073 -2.5516 -2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9050 -1.8661 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 -3.1729 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3290 -4.8005 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9276 -0.1343 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5701 3.3922 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6261 2.0008 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0160 1.4620 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9459 3.7609 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 0.7385 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0227 1.4248 -2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 1.1337 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5707 1.2120 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3639 -0.5133 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1605 -2.1131 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6688 2.1157 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5852 -2.4403 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0942 1.7901 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 23 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 14 2 0 0 0 0
6 18 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 25 1 0 0 0 0
9 28 2 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 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 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 24 2 0 0 0 0
21 26 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
34 35 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(morpholine-4-carbonyl)benzamide
4.2 InChl
InChI=1S/C26H22ClN3O3S2/c27-18-7-5-17(6-8-18)16-34-26-29-22-10-9-19(15-23(22)35-26)28-24(31)20-3-1-2-4-21(20)25(32)30-11-13-33-14-12-30/h1-10,15H,11-14,16H2,(H,28,31)
4.3 InChlKey
GMOURXCDGUPWHH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C(=O)C2=CC=CC=C2C(=O)NC3=CC4=C(C=C3)N=C(S4)SCC5=CC=C(C=C5)Cl
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
