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
5.0711 0.6142 0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 1.1952 -0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 -0.0679 -2.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 4.2961 -0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 5.1313 0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3489 6.1860 0.8702 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8542 -2.2120 -0.7012 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 -2.3328 1.1452 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7008 -0.2390 2.8910 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 0.9803 1.3882 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5543 0.2622 3.3717 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8246 0.9911 2.5159 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3348 -0.1817 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3804 -1.1269 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6104 -1.0752 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1619 -2.9484 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9316 -2.5087 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5716 -4.2787 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6855 0.8874 2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4678 -0.8815 1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4556 -2.0213 -1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6246 -5.3239 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5717 0.0263 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 -0.7325 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -2.8588 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6741 -5.5562 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0277 -1.1191 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 -0.2815 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 -2.4077 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3619 -0.6518 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0923 2.3387 -1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6521 -0.0014 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3707 -0.8654 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 3.5209 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9511 0.4352 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6697 -0.4289 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6389 0.2378 1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4426 3.9931 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9600 0.2214 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 3.5110 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8588 5.2731 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 -3.5817 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2950 -2.0448 -2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 -4.6916 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 -4.1845 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9746 1.5097 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1468 0.4101 2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4377 1.5660 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1951 -0.1573 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0231 -1.5746 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0646 -1.4489 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 -6.2705 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1198 -5.0119 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6660 1.2172 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1646 -0.0719 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 -3.8700 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2816 -4.6631 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3509 -6.3608 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2083 -5.8487 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4218 0.7224 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3270 -3.0745 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 2.5374 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3908 2.1397 -2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1642 -1.3704 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1984 0.9473 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4552 -0.5951 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9714 0.5620 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 4.2954 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 2.6371 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4912 3.2362 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2557 0.0986 4.3273 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
4. 国际命名与标识
4.1 IUPAC Name
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(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)
4.3 InChlKey
UQGKUQLKSCSZGY-UHFFFAOYSA-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
-
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
