3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-1.4043 -5.8887 -1.6784 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6547 3.5533 1.1424 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2362 -1.0173 2.9134 S 0 0 0 0 0 0 0 0 0 0 0 0
5.5114 -0.3530 0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9920 -1.4679 1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1897 2.5983 -1.2832 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3865 0.1844 0.6296 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 1.8387 -3.5166 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 2.5319 2.6332 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1285 0.3003 -3.9188 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 1.6132 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 1.1050 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 2.2507 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1783 1.4733 -2.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6220 2.7193 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8217 1.9215 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 -0.2016 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 1.9766 -2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1036 2.4644 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2641 0.1250 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1000 1.4315 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1498 -0.6916 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7353 1.0799 1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1011 -0.9632 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6895 -2.1578 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7173 0.6288 2.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 -1.3426 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 -2.0651 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8117 -3.4021 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1911 2.4066 1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5457 0.8234 -3.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 -3.2191 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4141 -4.5562 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9980 -1.2355 1.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 -4.4647 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7118 2.9425 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0135 -0.8530 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5818 2.4477 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8304 2.8917 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9643 2.0723 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2351 -1.7225 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9520 1.1572 3.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5025 -2.3299 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8812 -1.2010 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 -1.1061 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2319 -3.5457 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7967 1.0236 -4.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 2.2283 -3.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3696 -3.1323 -2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5196 -5.5211 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1637 -0.2306 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1230 -1.9654 2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8598 -2.3684 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 34 1 0 0 0 0
5 53 1 0 0 0 0
6 15 1 0 0 0 0
6 18 2 0 0 0 0
7 23 1 0 0 0 0
7 24 2 0 0 0 0
8 18 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 30 3 0 0 0 0
10 31 3 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
17 22 2 0 0 0 0
17 37 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
24 25 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 42 1 0 0 0 0
27 34 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 32 1 0 0 0 0
28 45 1 0 0 0 0
29 33 2 0 0 0 0
29 46 1 0 0 0 0
32 35 2 0 0 0 0
32 49 1 0 0 0 0
33 35 1 0 0 0 0
33 50 1 0 0 0 0
34 51 1 0 0 0 0
34 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
4.2 InChl
InChI=1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)
4.3 InChlKey
CITWCLNVRIKQAF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC3=CSC(=N3)C4=CC=C(C=C4)Cl)N)C#N)OCCO
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
