3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
4.1981 3.0810 2.2794 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4436 2.2423 1.2286 S 0 0 0 0 0 0 0 0 0 0 0 0
6.8847 -0.9636 -1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 -4.1715 -0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0513 1.2647 -3.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 -1.0096 3.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2979 0.3794 -0.7358 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6922 -1.5730 -0.7916 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6282 -3.5583 -0.2801 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6291 0.6734 1.5655 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1963 0.5082 3.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6871 1.1180 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5472 0.1985 -1.4571 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0017 0.8428 -1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3280 2.6035 -1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9474 0.8982 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2652 0.3674 -2.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 -1.1895 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9486 -3.0009 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 -2.2618 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0526 -3.8631 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4900 -0.8405 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2020 -0.7005 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7374 -0.6648 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5949 -4.4221 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4590 0.7670 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1350 -1.0316 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0649 -0.2374 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0117 -5.7386 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 1.6780 -1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0225 1.2095 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 -0.8997 1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8607 -0.1055 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 -0.4366 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7538 2.5627 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 3.0312 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9217 3.4735 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5097 -0.2964 2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6480 4.9338 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0470 0.8843 -4.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7262 2.1015 2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5964 1.0129 2.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 1.1332 3.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9056 -0.8307 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9460 1.1495 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8365 1.3977 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2603 -0.2213 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2151 2.8522 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4004 2.8767 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1175 3.2541 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0692 1.1528 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2002 -0.1487 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7791 1.5165 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7732 1.1639 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5540 -0.3770 -3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1706 0.2305 -3.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8530 1.3542 -3.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0571 -0.2464 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2622 -1.0410 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0025 -3.2210 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7654 -3.2177 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2935 -1.9561 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3174 -2.4025 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2369 -4.9206 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 -3.6867 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2623 -1.1355 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0503 -1.6795 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0144 -1.3902 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1032 0.0183 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1280 -6.2546 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -6.3710 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7019 -5.5789 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9295 0.4983 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9017 -1.1576 3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 0.2240 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4935 3.7318 -2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8353 5.4941 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2979 5.3619 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 5.1023 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9029 1.2314 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5425 0.5589 -4.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 1.7358 -4.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4477 0.0539 -3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0491 0.8357 4.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
1 41 1 0 0 0 0
2 41 1 0 0 0 0
2 42 1 0 0 0 0
3 24 2 0 0 0 0
4 25 2 0 0 0 0
5 30 1 0 0 0 0
5 40 1 0 0 0 0
6 38 2 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
7 54 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 25 1 0 0 0 0
10 38 1 0 0 0 0
10 42 1 0 0 0 0
10 80 1 0 0 0 0
11 42 2 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 20 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 21 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
22 23 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
25 29 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 32 1 0 0 0 0
27 68 1 0 0 0 0
28 33 2 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 36 1 0 0 0 0
31 35 2 0 0 0 0
31 73 1 0 0 0 0
32 34 2 0 0 0 0
32 74 1 0 0 0 0
33 34 1 0 0 0 0
33 75 1 0 0 0 0
34 38 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
36 76 1 0 0 0 0
37 39 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
41 43 2 0 0 0 0
43 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide
4.2 InChl
InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
4.3 InChlKey
ZHXNIYGJAOPMSO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1SC2=CN=C(S2)NC(=O)C3=CC=C(C=C3)CNC(C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC
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
