3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-6.7350 -1.4481 1.2750 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.5624 1.1805 -3.3479 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4438 -0.7672 0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1830 -1.8612 1.5680 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 -1.9952 -0.7361 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9643 1.0177 -0.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1571 -0.3865 -0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8930 0.5317 -0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2876 1.7913 1.5669 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9870 3.4158 0.7919 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 -0.6075 0.9880 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2338 -2.1798 0.3911 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0104 -2.6754 1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6970 0.4418 2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7509 -0.1724 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7555 -2.5003 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8704 -0.4795 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8902 0.1093 -1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9701 0.5791 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3924 -0.1012 -1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8293 -0.7916 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1026 -0.5119 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2691 0.5857 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1688 -1.6008 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1857 1.0566 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3400 -1.8133 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9884 -0.1745 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 2.8573 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0214 2.1738 1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0097 -2.2179 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6583 -0.5793 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9722 -0.0935 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1387 1.0038 -2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4904 0.6643 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2876 3.8477 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6227 1.7007 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6764 -2.5337 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2787 -3.7329 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4876 -2.4956 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9406 0.1891 2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 0.5879 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 -3.5843 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 -2.0253 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3084 -1.4805 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1887 -0.3238 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6788 1.1772 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5782 -0.4186 -2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5212 0.4565 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5286 1.5832 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6225 -1.1708 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9305 0.2831 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 0.8617 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9747 -2.3282 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 0.6336 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1761 2.8218 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 1.5146 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6775 -3.0381 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0064 -0.0927 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0268 -0.3574 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7491 1.5928 -2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5639 4.8493 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7602 0.9362 2.0192 H 1 0 0 0 0 0 0 0 0 0 0 0
8.8913 2.4433 1.5792 H 1 0 0 0 0 0 0 0 0 0 0 0
10.5777 2.2123 1.0958 H 1 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 34 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
6 25 2 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 29 2 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 32 1 0 0 0 0
23 33 2 0 0 0 0
23 52 1 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 36 1 0 0 0 0
26 30 1 0 0 0 0
26 53 1 0 0 0 0
27 31 2 0 0 0 0
27 54 1 0 0 0 0
28 35 2 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
32 34 2 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
M ISO 3 62 2 63 2 64 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,2-trideuterio-1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
4.2 InChl
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1/i1D3
4.3 InChlKey
XMAYWYJOQHXEEK-SIULDFEJSA-N
4.4 Canonical SMILES
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
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
