3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 0 0 0 0 0 0999 V2000
-6.9118 -2.6318 0.9948 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.0163 -3.4671 -1.3189 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2089 0.8576 0.3150 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 -4.0566 0.3059 S 0 0 0 0 0 0 0 0 0 0 0 0
-11.0327 2.2776 -1.5449 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5684 3.4612 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7693 -2.6740 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5211 1.6905 0.3461 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 0.5478 0.2972 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2943 0.2396 0.2027 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -1.6907 -0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 -0.4566 0.0941 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0333 0.6793 -0.2607 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9066 1.8498 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1287 3.2753 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8586 1.5271 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5868 3.5030 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3156 1.7564 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5391 3.1712 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2909 0.3287 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5950 1.9894 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 0.1566 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1432 1.8721 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6658 -0.0453 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0504 1.1504 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5978 0.0056 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1178 1.3127 1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1169 0.0904 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6368 1.3582 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 -1.3782 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1666 2.4259 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9699 -0.2094 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3155 -0.5897 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3876 -2.4282 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6949 -1.5223 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6398 -2.2176 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 -1.0555 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3738 -1.9505 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9931 -1.4819 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7605 0.2269 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4179 -3.4109 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7296 -4.4868 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1217 1.1519 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5482 3.4877 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8404 4.0114 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8036 0.4778 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6213 2.1418 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8318 2.8800 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7281 4.5461 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9666 1.5785 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6029 1.0311 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3926 3.8904 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5755 3.2792 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9011 0.1129 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5475 -0.4124 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7678 1.3195 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6856 3.0191 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7020 -0.8698 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6878 0.7992 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9169 2.6491 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4960 2.0417 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0564 0.9356 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1958 -0.0534 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7657 -0.9384 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2715 0.4559 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3723 2.2082 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8435 -0.8196 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9368 0.9380 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3883 2.3047 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0411 1.3093 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 0.4916 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9745 -1.2873 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1166 -2.9711 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1225 3.1018 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 0.9703 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0723 -5.5069 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 41 1 0 0 0 0
3 24 1 0 0 0 0
3 33 1 0 0 0 0
4 34 1 0 0 0 0
4 42 1 0 0 0 0
5 31 1 0 0 0 0
5 74 1 0 0 0 0
6 31 2 0 0 0 0
7 39 2 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 32 1 0 0 0 0
11 30 1 0 0 0 0
11 33 2 0 0 0 0
12 33 1 0 0 0 0
12 39 1 0 0 0 0
12 71 1 0 0 0 0
13 32 1 0 0 0 0
13 40 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 30 2 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 31 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 34 1 0 0 0 0
32 35 2 0 0 0 0
34 36 2 0 0 0 0
35 38 1 0 0 0 0
36 41 1 0 0 0 0
36 72 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
37 40 1 0 0 0 0
38 73 1 0 0 0 0
40 75 1 0 0 0 0
41 42 2 0 0 0 0
42 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperidine-4-carboxylic acid
4.2 InChl
InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)
4.3 InChlKey
OFZJKCQENFPZBH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)N2CCN(CC2)C3=C(N=C(S3)NC(=O)C4=CC(=C(N=C4)N5CCC(CC5)C(=O)O)Cl)C6=CC(=CS6)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
