3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
0.6153 -4.2769 0.5228 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8502 -1.0905 0.5460 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6242 -0.3063 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 -1.8787 -0.2171 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8272 1.4677 0.8914 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5392 0.4229 -1.1601 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6843 1.5368 -0.1057 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4392 1.3883 -1.2032 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4193 2.7960 0.2209 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4992 2.1605 -0.9976 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 -2.2003 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9739 -1.7408 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 -1.0819 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4392 -1.3099 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 -0.6615 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0012 -2.6520 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7150 0.5689 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 -2.6158 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0360 -3.9348 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -1.9456 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8881 2.2958 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5780 1.2832 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8050 2.2497 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9589 3.1784 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1992 2.6323 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0434 -0.4416 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5136 0.4117 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7903 -0.6334 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4774 0.8815 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7305 1.0732 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0073 0.0280 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2890 2.3955 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0656 -3.0537 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8712 -2.5468 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3691 -0.9007 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0413 -0.2114 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3243 -1.4138 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 -2.1768 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 -0.9126 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1830 0.1756 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7340 -1.4761 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 -4.6920 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1953 -2.7200 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2735 -1.3599 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9762 3.0178 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2411 1.1618 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6871 4.1459 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2052 3.3879 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5246 1.6864 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0239 3.3478 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0001 2.4540 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9354 0.5643 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4863 -1.2745 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0502 1.7253 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5599 -0.1459 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9145 2.7053 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 16 2 0 0 0 0
4 18 1 0 0 0 0
5 17 2 0 0 0 0
5 21 1 0 0 0 0
6 17 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 32 1 0 0 0 0
8 10 2 0 0 0 0
9 10 1 0 0 0 0
9 32 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 31 2 0 0 0 0
28 53 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
4.2 InChl
InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
4.3 InChlKey
NFTMKHWBOINJGM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CN=C(N=C1)N2CCC(CC2)C3=NC(=CS3)COC4=CC=C(C=C4)N5C=NN=N5
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
