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
-5.8869 -0.9034 1.3770 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 -2.5083 1.4566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8752 -3.1325 -0.6496 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5004 -0.3328 -1.1000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5765 1.4175 -0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 2.4396 0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 1.2339 1.5805 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9238 3.1594 0.8550 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0166 2.4858 1.5757 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0873 0.3097 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0305 0.2600 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 1.0255 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3778 -0.8391 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 -1.1326 -1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8592 1.9029 -1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 1.4549 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5236 0.4501 2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1289 -1.1149 -1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 2.9652 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5409 -2.2207 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 -1.5480 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9022 -0.6656 -2.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 3.8406 -2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 -1.0824 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4658 -1.5316 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2151 -0.6491 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8591 -1.0651 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 0.0483 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6453 -2.2008 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7089 0.0261 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9634 -2.2228 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6117 1.2397 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -1.1096 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6361 -0.7341 -2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9100 -2.1594 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5527 2.4178 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1705 1.3569 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6321 2.4394 1.1464 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9173 1.4304 1.8452 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.5825 1.3439 0.1205 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3302 0.4695 3.5315 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9305 1.3652 2.8941 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8826 -0.4008 3.0446 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7479 3.6002 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4069 2.4697 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5563 -0.8096 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6315 -1.9106 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 -0.3268 -3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5136 3.2393 -2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 4.3741 -2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 4.5816 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6684 -1.8748 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 -0.2952 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 -3.4632 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2489 -3.0789 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1423 0.8819 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5758 -3.1070 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5213 -1.1273 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8397 4.1554 0.6822 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 16 1 0 0 0 0
10 17 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 18 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 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 2 0 0 0 0
18 22 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 6 38 2 39 2 40 2 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
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-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)/i2D3,3D3
4.3 InChlKey
VTRAEEWXHOVJFV-XERRXZQWSA-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]C([2H])([2H])C(C1=C(N(C(=N1)CCC)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)(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
