3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
5.8874 0.9014 1.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 2.5086 1.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8767 3.1316 -0.6509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 0.3330 -1.1000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5745 -1.4180 -0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 -2.4392 0.3709 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4555 -1.2334 1.5798 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 -3.1584 0.8513 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 -2.4847 1.5735 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0868 -0.3110 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 -0.2607 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 -1.0254 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3777 0.8388 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5319 1.1334 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8562 -1.9025 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 1.1168 -1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 -0.4507 2.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 -1.4571 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0579 -2.9639 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5420 2.2204 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9028 0.6668 -2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 1.5501 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2103 -3.8388 -2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4973 1.0837 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 0.6502 -1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4660 1.5335 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8590 1.0659 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3896 -0.0489 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6467 2.2007 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7078 -0.0291 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9651 2.2206 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 -1.2395 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4957 1.1057 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 0.7348 -2.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9101 2.1599 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -1.3561 -2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5491 -2.4182 -2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3302 -0.4705 3.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -1.3652 2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8832 0.4009 3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9160 -1.4330 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5807 -1.3466 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6298 -2.4412 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7439 -3.5993 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4039 -2.4675 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5569 0.8074 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 0.3276 -3.2813 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6314 1.9130 0.5070 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5179 -3.2370 -2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 -4.3730 -2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3392 -4.5791 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0075 0.2958 -2.4539 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6683 1.8767 1.3338 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4135 3.4634 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2513 3.0798 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1404 -0.8861 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5785 3.1041 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5220 1.1216 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8332 -4.1540 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 46 1 0 0 0 0
2 20 1 0 0 0 0
2 54 1 0 0 0 0
3 20 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 12 2 0 0 0 0
6 8 1 0 0 0 0
6 32 2 0 0 0 0
7 9 2 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 59 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 13 2 0 0 0 0
12 15 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 33 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
33 58 1 0 0 0 0
M ISO 4 47 2 48 2 52 2 53 2
4. 国际命名与标识
4.1 IUPAC Name
5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
4.2 InChl
InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)/i10D,11D,12D,13D
4.3 InChlKey
VTRAEEWXHOVJFV-ZGAVCIBUSA-N
4.4 Canonical SMILES
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1CN2C(=NC(=C2C(=O)O)C(C)(C)O)CCC)[2H])[2H])C3=CC=CC=C3C4=NNN=N4)[2H]
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
