3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 0 0 0 0 0 0999 V2000
4.6127 -0.8714 0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 0.6381 -0.9355 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9219 -0.2478 -2.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8267 2.2547 0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6076 4.5611 0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0843 3.3974 1.6559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7112 -2.2782 -0.9861 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7455 -3.0284 0.8303 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5893 2.4383 1.7522 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 0.6478 2.5929 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 1.8526 2.7870 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5881 0.7878 3.3172 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6310 -1.4453 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4133 -1.9424 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 -3.1823 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 -1.4599 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3048 -4.2561 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 -2.1810 -2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3187 -5.6224 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4255 -2.5706 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3690 -0.3110 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4153 -1.2927 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7493 -6.7128 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1476 -0.3558 -1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3534 0.0671 -1.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5226 -1.8453 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1324 -8.0784 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5366 0.3456 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4192 0.8901 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5883 -1.0222 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6427 1.1990 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2080 1.8001 -1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7001 1.8231 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6755 1.3963 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8907 2.7628 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7833 2.6392 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7587 2.2123 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 4.0667 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 1.6474 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8126 2.8337 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9025 5.0388 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2366 3.4039 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9857 -3.9773 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9077 -4.3695 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6106 -3.1791 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 -1.8137 -2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8770 -5.5828 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0421 -5.8766 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3546 -2.1879 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8355 -3.0344 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7133 -3.3529 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 -0.6684 2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3041 0.0612 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8697 0.5474 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4566 -6.4785 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3209 -6.7499 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3724 -0.5586 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 0.5096 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -2.9079 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4224 -8.0868 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 -8.3564 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9139 -8.8424 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3638 1.9539 -1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4537 -1.4634 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 2.2525 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 1.4932 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6523 0.9208 -2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8425 3.1316 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5602 2.3639 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6560 3.4689 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2267 5.5321 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5148 5.8067 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2930 4.5627 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0863 2.1946 3.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 57 1 0 0 0 0
2 24 1 0 0 0 0
2 32 1 0 0 0 0
3 24 2 0 0 0 0
4 35 1 0 0 0 0
4 42 1 0 0 0 0
5 38 1 0 0 0 0
5 42 1 0 0 0 0
6 42 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 14 1 0 0 0 0
8 15 2 0 0 0 0
9 11 1 0 0 0 0
9 39 2 0 0 0 0
10 12 2 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 74 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 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 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
25 29 1 0 0 0 0
25 58 1 0 0 0 0
26 30 2 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
32 35 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 36 2 0 0 0 0
33 39 1 0 0 0 0
34 37 1 0 0 0 0
34 67 1 0 0 0 0
35 38 2 0 0 0 0
36 40 1 0 0 0 0
36 68 1 0 0 0 0
37 40 2 0 0 0 0
37 69 1 0 0 0 0
38 41 1 0 0 0 0
40 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
41 73 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 2-butyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
4.2 InChl
InChI=1S/C30H32N6O6/c1-5-6-11-24-31-26(30(3,4)39)25(28(37)40-17-23-18(2)41-29(38)42-23)36(24)16-19-12-14-20(15-13-19)21-9-7-8-10-22(21)27-32-34-35-33-27/h7-10,12-15,39H,5-6,11,16-17H2,1-4H3,(H,32,33,34,35)
4.3 InChlKey
UREFBEDUPPNTPO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=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
