3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 94 0 1 0 0 0 0 0999 V2000
-10.9302 0.4046 -1.6972 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-11.6708 -1.2441 3.3721 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.6396 0.5101 -0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4389 1.0869 -2.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5710 2.2686 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9616 0.1226 -0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4386 -2.1320 -0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 1.3333 0.3426 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 0.8473 0.3616 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0890 -2.3217 -1.1718 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -0.0946 0.3969 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2636 -0.9278 0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8053 -2.3337 -0.7819 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9288 -4.1811 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4074 0.2407 0.8177 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9025 0.0572 -1.1542 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6136 1.9155 -0.8832 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3799 2.0300 -2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 1.1688 1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6609 1.2440 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0953 1.5891 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 0.3602 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6364 -1.1880 -1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8786 -0.2622 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1873 2.4149 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4690 1.5689 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1123 0.6121 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2570 -0.1308 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3639 -0.6977 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0422 2.3137 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2710 1.0589 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2191 2.0383 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9723 1.5235 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 -0.5347 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4171 2.5482 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 1.2937 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8620 0.1409 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3471 1.2876 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0020 -0.7704 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3988 -1.7409 -0.2166 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1207 -0.4345 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2276 -1.0012 2.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7497 -3.4231 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6061 -0.8696 2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3751 -0.9934 -1.1432 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9087 -1.1749 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0755 -2.2421 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1966 0.6805 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7594 -3.4786 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7053 -0.4829 -2.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1488 2.4015 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7835 3.0303 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7873 1.7216 -3.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 0.1195 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1897 1.7848 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 2.2512 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0499 0.8090 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5990 1.4046 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1539 2.6640 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5934 -0.6723 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4478 0.3644 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8804 -1.0067 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5386 -1.5733 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1727 3.4725 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6678 1.8178 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2963 -0.8061 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4425 2.7426 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8587 0.4619 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6044 2.4335 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9825 -1.2711 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8189 3.1593 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2669 0.8908 2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0201 -2.6161 -0.7595 H 1 0 0 0 0 0 0 0 0 0 0 0
7.9685 2.0303 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3206 -1.6819 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1961 -0.3326 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8125 -1.3384 3.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7944 -3.6171 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1902 -1.6737 -1.4175 H 1 0 0 0 0 0 0 0 0 0 0 0
13.9111 -2.9069 0.8142 H 1 0 0 0 0 0 0 0 0 0 0 0
12.3676 -2.8040 1.6763 H 1 0 0 0 0 0 0 0 0 0 0 0
13.4647 -1.4204 1.6676 H 1 0 0 0 0 0 0 0 0 0 0 0
9.9500 1.6154 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8452 -3.8111 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2026 -1.2926 -2.9516 H 1 0 0 0 0 0 0 0 0 0 0 0
13.4515 -0.0387 -3.0824 H 1 0 0 0 0 0 0 0 0 0 0 0
11.9780 0.3074 -2.1998 H 1 0 0 0 0 0 0 0 0 0 0 0
14.5990 0.5291 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 44 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
6 45 1 0 0 0 0
6 88 1 0 0 0 0
7 46 2 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 43 1 0 0 0 0
11 37 1 0 0 0 0
11 46 1 0 0 0 0
11 48 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 46 1 0 0 0 0
13 49 2 0 0 0 0
14 43 2 0 0 0 0
14 49 1 0 0 0 0
15 48 2 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 33 2 0 0 0 0
27 34 1 0 0 0 0
28 41 1 0 0 0 0
29 42 2 0 0 0 0
29 66 1 0 0 0 0
30 35 1 0 0 0 0
30 67 1 0 0 0 0
31 36 2 0 0 0 0
31 68 1 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
33 38 1 0 0 0 0
33 69 1 0 0 0 0
34 39 2 0 0 0 0
34 70 1 0 0 0 0
35 71 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
38 74 1 0 0 0 0
39 75 1 0 0 0 0
40 45 1 0 0 0 0
40 47 1 0 0 0 0
40 73 1 0 0 0 0
41 44 2 0 0 0 0
41 76 1 0 0 0 0
42 44 1 0 0 0 0
42 77 1 0 0 0 0
43 78 1 0 0 0 0
45 50 1 0 0 0 0
45 79 1 0 0 0 0
47 80 1 0 0 0 0
47 81 1 0 0 0 0
47 82 1 0 0 0 0
48 83 1 0 0 0 0
49 84 1 0 0 0 0
50 85 1 0 0 0 0
50 86 1 0 0 0 0
50 87 1 0 0 0 0
M ISO 8 73 2 79 2 80 2 81 2 82 2 85 2 86 2 87 2
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(1,1,1,2,3,4,4,4-octadeuterio-3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
4.2 InChl
InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3/t24?,25?,31-,35-/m0/s1/i1D3,2D3,24D,25D
4.3 InChlKey
ISJVOEOJQLKSJU-ARDUPOLYSA-N
4.4 Canonical SMILES
CC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])(C([2H])([2H])[2H])O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)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
