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
-10.9261 0.3814 -1.7063 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-11.6693 -1.2284 3.3752 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.6367 0.5023 -0.6305 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4357 1.0652 -2.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5720 2.2715 0.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9938 0.0268 -0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4457 -2.1140 -0.7214 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 1.3454 0.3379 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7411 0.8643 0.3636 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0809 -2.3344 -1.1558 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2395 -0.0681 0.4120 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2680 -0.8998 0.1544 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7975 -2.3412 -0.7645 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9186 -4.1846 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4091 0.2742 0.8319 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8984 0.0432 -1.1575 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6129 1.9056 -0.8998 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3782 2.0088 -2.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6628 1.2479 -0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 1.1916 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9023 0.3675 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0940 1.6132 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6293 -1.2081 -1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8750 -0.2692 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1874 2.4069 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4691 1.5785 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1138 0.6315 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2535 -0.1410 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3610 -0.6942 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0423 2.3146 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 1.0752 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2198 2.0436 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9716 1.5488 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6313 -0.5191 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 2.5470 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 1.3078 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8643 0.1649 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3468 1.3154 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0065 -0.7525 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3560 -1.7640 -0.2199 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1178 -0.4377 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2252 -0.9906 2.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7401 -3.4334 -0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6037 -0.8624 2.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3407 -1.0631 -1.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9136 -1.1515 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0422 -2.2925 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1974 0.7127 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7504 -3.4806 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6619 -0.5254 -2.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1498 2.3972 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7832 3.0070 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7842 1.6947 -3.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 2.2531 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0534 0.8059 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 0.1446 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 1.8127 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.6639 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4520 0.3654 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 2.6865 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 1.4367 2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8727 -1.0315 -2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5304 -1.5987 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1744 3.4623 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6661 1.8048 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2934 -0.7997 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4425 2.7382 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8588 0.4851 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6016 2.4619 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9883 -1.2601 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 3.1513 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2677 0.9101 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9331 -2.6259 -0.7513 H 1 0 0 0 0 0 0 0 0 0 0 0
7.9664 2.0628 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3271 -1.6671 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1932 -0.3384 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8105 -1.3197 3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7843 -3.6307 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1172 -1.7798 -1.4666 H 1 0 0 0 0 0 0 0 0 0 0 0
13.8467 -2.9879 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3277 -2.8275 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4744 -1.4853 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9487 1.6511 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8360 -3.8079 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1096 -1.3128 -2.9505 H 1 0 0 0 0 0 0 0 0 0 0 0
13.4098 -0.1166 -3.1171 H 1 0 0 0 0 0 0 0 0 0 0 0
11.9767 0.2972 -2.1980 H 1 0 0 0 0 0 0 0 0 0 0 0
14.6328 0.4029 -1.1565 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 5 73 2 79 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-(2,3,4,4,4-pentadeuterio-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/i2D3,24D,25D
4.3 InChlKey
ISJVOEOJQLKSJU-VVLLWNLBSA-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)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)O
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
