3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
-0.4136 -1.8525 -0.7234 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5805 0.2076 -0.5442 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7161 -0.9992 0.6714 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2431 1.2383 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3906 0.0029 1.1717 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 -0.1690 0.6874 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1205 -1.1411 -0.6687 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5101 -1.0230 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6388 -0.7951 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7549 0.2847 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5350 -2.0951 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 0.0555 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3652 -2.2836 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4506 -0.3603 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3845 0.7543 -1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4399 0.6896 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3728 1.8052 -1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 -0.8256 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1832 2.2421 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8751 -1.0740 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8342 0.4171 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7346 -0.2005 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1337 0.0939 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8625 0.6659 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3213 0.9722 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7955 0.5260 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8365 -0.0519 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1598 0.8120 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2009 0.2340 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6476 2.1310 -1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1700 -0.2614 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9190 -1.3947 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1476 -1.7393 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1875 -0.4483 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 0.7042 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4177 1.0353 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0607 -3.0492 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1481 -1.8090 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 0.9984 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9455 -0.2326 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 -3.0750 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 -2.6640 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8678 -0.7029 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0052 -1.2275 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7300 1.2363 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9305 -0.0446 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8926 1.4868 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0979 0.2108 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9805 2.1520 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8204 2.6739 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8111 2.6157 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6739 3.0958 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8600 1.8026 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9254 1.1884 1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6503 1.2938 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 0.6383 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3408 -0.3836 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6607 1.1448 2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7284 0.1142 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7100 2.3913 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0675 3.0244 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4252 1.8746 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9659 -1.0894 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2376 -0.0253 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9682 -0.6133 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 18 2 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 20 2 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
21 22 2 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-6-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazole
4.2 InChl
InChI=1S/C24H34N6S/c1-18(2)20-4-6-21(7-5-20)22-17-30-23(25-22)31-24(26-30)29-10-8-19(9-11-29)16-28-14-12-27(3)13-15-28/h4-7,17-19H,8-16H2,1-3H3
4.3 InChlKey
RFHSWNJYHRAOMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C2=CN3C(=N2)SC(=N3)N4CCC(CC4)CN5CCN(CC5)C
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
