3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
5.0113 1.7760 -0.3027 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1745 -0.4485 0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 0.6639 2.7063 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 -3.1476 -0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7065 -4.1898 -1.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 -4.7889 -1.9122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0772 2.2466 1.1922 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7337 3.3775 -0.6027 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2244 0.6787 -1.8153 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1709 -0.2686 -1.9312 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3794 1.3064 -2.6453 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1509 0.7799 -2.7449 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8941 2.2862 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6702 2.4296 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 1.7155 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7877 3.2409 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2579 1.8318 2.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4537 4.0371 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 1.2774 -2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3970 3.6384 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9071 0.9627 1.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3007 3.9555 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9831 0.6072 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6835 -0.2235 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 1.3455 2.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5946 4.7469 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0621 -0.6443 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7609 -1.0270 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2856 0.5420 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1795 -1.4782 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8345 -1.5771 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8295 -1.3121 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6034 -2.4682 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9756 -2.6463 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9036 -2.1360 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6776 -3.2920 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4224 -0.3014 -1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0438 -3.2355 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3277 -3.1260 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4856 -3.0395 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3244 -4.0948 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0654 2.7337 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8742 1.2790 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0838 3.7790 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1678 5.0855 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6593 1.1794 -2.8238 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9308 1.5900 -2.9318 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4852 0.2776 -1.8765 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3404 3.5106 -2.2024 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5934 4.3525 -0.8506 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6637 4.0834 -2.3404 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7206 4.3269 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5409 2.9066 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7798 1.6932 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3202 -0.5473 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 2.2649 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2182 4.3680 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3910 5.8063 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 4.6660 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5685 -1.9500 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2936 0.8552 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 -1.2667 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 -1.9621 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1095 -2.6134 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4224 -2.0258 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0078 -4.0630 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1635 -3.7681 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9278 -3.9698 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6602 -2.2637 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0150 -2.7475 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6528 2.1328 -3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 54 1 0 0 0 0
2 23 1 0 0 0 0
2 31 1 0 0 0 0
3 23 2 0 0 0 0
4 34 1 0 0 0 0
4 41 1 0 0 0 0
5 38 1 0 0 0 0
5 41 1 0 0 0 0
6 41 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 14 1 0 0 0 0
8 16 2 0 0 0 0
9 11 1 0 0 0 0
9 37 2 0 0 0 0
10 12 2 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 71 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 15 2 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
24 28 1 0 0 0 0
24 55 1 0 0 0 0
25 29 2 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
31 34 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 35 2 0 0 0 0
32 37 1 0 0 0 0
33 36 1 0 0 0 0
33 64 1 0 0 0 0
34 38 2 0 0 0 0
35 39 1 0 0 0 0
35 65 1 0 0 0 0
36 39 2 0 0 0 0
36 66 1 0 0 0 0
38 40 1 0 0 0 0
39 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
M ISO 6 46 2 47 2 48 2 49 2 50 2 51 2
4. 国际命名与标识
4.1 IUPAC Name
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
4.2 InChl
InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)/i3D3,4D3
4.3 InChlKey
UQGKUQLKSCSZGY-LIJFRPJRSA-N
4.4 Canonical SMILES
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)C(C)(C)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C1=C(N(C(=N1)CCC)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)(C([2H])([2H])[2H])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
