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
-6.7220 -1.5318 1.2641 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.6010 1.1277 -3.3314 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4445 -0.7670 0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1629 -1.9027 1.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 -1.9422 -0.7590 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7347 1.2428 1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1475 -0.2449 -0.3008 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9153 0.5659 -0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3318 1.7648 1.5851 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0607 3.4197 0.8255 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7723 -0.6362 0.9826 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2098 -2.1751 0.3683 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9762 -2.6963 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 0.4030 2.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7623 -0.2075 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 -2.4701 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8560 -0.3426 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8535 0.3482 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9748 0.6937 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3592 0.1078 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8269 -0.6721 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1078 -0.5716 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2952 0.5696 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -1.5262 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2628 0.8665 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3567 -1.7107 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9742 -0.0607 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1760 2.8183 1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0729 2.1730 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 -2.1376 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6513 -0.4878 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9857 -0.1588 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1732 0.9823 -2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5185 0.6182 -2.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1667 0.7129 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3687 3.8278 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 -2.5272 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2259 -3.7576 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4554 -2.5168 2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6750 0.5271 2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9551 0.1562 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5547 -3.5517 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3173 -1.9970 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2758 -1.3504 1.0843 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1732 -0.1653 1.8184 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6489 1.4254 -1.4701 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5149 -0.0896 -2.3863 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5613 1.7085 1.0062 H 1 0 0 0 0 0 0 0 0 0 0 0
7.5042 0.6040 2.0108 H 1 0 0 0 0 0 0 0 0 0 0 0
7.5768 -0.9651 -1.3987 H 1 0 0 0 0 0 0 0 0 0 0 0
7.8684 0.6031 -2.1609 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2532 0.8650 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0004 -2.2218 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3028 0.7616 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2382 2.7623 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2085 1.5280 1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7167 -2.9700 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9899 -0.0052 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0353 -0.4417 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7949 1.5863 -2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9445 1.4896 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0519 -0.2782 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2089 0.8230 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 4.8273 0.6204 H 0 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 36 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 35 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 36 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
35 62 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
M ISO 8 44 2 45 2 46 2 47 2 48 2 49 2 50 2 51 2
4. 国际命名与标识
4.1 IUPAC Name
1-[2,2,3,3,5,5,6,6-octadeuterio-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/i10D2,11D2,12D2,13D2
4.3 InChlKey
XMAYWYJOQHXEEK-BNXSEFRASA-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]C1(C(N(C(C(N1C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl)([2H])[2H])([2H])[2H])C(=O)C)([2H])[2H])[2H]
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
