3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-5.0606 1.0678 -0.2305 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5527 -2.6955 -1.1799 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6159 -2.4687 0.9890 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4524 -2.3576 -0.1699 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2697 0.0379 1.9569 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7190 1.6114 0.5195 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0554 -0.0933 0.7097 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6572 1.3416 -1.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5296 1.7334 0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5714 -0.1779 -1.6046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5434 0.9877 -0.3843 N 0 0 3 0 0 0 0 0 0 0 0 0
-3.3629 1.2670 -0.3474 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.3107 -2.9049 -0.8688 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3553 -4.7760 0.6053 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 1.6426 0.7767 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6127 1.1331 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2902 1.0345 -1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 0.5005 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 0.6226 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6076 0.8977 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -0.0170 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1461 3.1129 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1474 -0.6733 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4947 -0.1067 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9343 -0.4960 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 0.5331 -1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6891 -0.3816 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1420 -2.0169 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7556 0.2723 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1234 -1.1957 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2412 -1.5623 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 4.3092 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1928 -2.5718 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2846 -3.3759 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1005 5.7658 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6491 1.3929 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5823 0.0779 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1135 1.6994 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8231 0.4085 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 2.0633 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2617 0.6108 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6466 -0.5621 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2254 1.4161 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7353 -0.2686 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5457 0.7705 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 -0.8755 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0486 -0.5488 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2639 -1.2243 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7627 0.7760 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1746 -2.9867 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5595 6.0701 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 6.2218 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1161 6.1683 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9229 -5.1626 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4161 -5.3597 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 29 1 0 0 0 0
6 29 1 0 0 0 0
7 29 1 0 0 0 0
10 25 1 0 0 0 0
10 49 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 31 1 0 0 0 0
13 34 2 0 0 0 0
14 34 1 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 26 1 0 0 0 0
20 43 1 0 0 0 0
21 27 2 0 0 0 0
21 44 1 0 0 0 0
22 32 3 0 0 0 0
23 30 1 0 0 0 0
23 31 2 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
30 33 2 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
33 50 1 0 0 0 0
35 51 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(2S)-4-(6-aminopyridin-3-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
4.2 InChl
InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)/t16-/m0/s1
4.3 InChlKey
SIFKNECWLVONIH-INIZCTEOSA-N
4.4 Canonical SMILES
CC#CC1CN(CCN1C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)C3=CN=C(C=C3)N
4.5 lsomeric SMILES
CC#C[C@H]1CN(CCN1C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)C3=CN=C(C=C3)N
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
