3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 92 0 0 0 0 0 0 0999 V2000
-7.9049 -0.8755 -1.6111 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.3930 0.6935 1.9714 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2401 0.3401 -0.5639 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7720 -0.6054 0.5925 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0723 1.5789 -0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7157 0.1038 -1.7745 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5097 -1.9579 -1.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1604 1.2566 -2.1276 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9429 -0.6778 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0741 -0.7793 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4507 -0.3071 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0703 -2.0235 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4336 0.0073 2.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1742 -1.1563 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0161 -3.1752 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0293 -1.6457 1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 0.8322 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2237 -1.9267 -1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5487 -1.6925 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9016 -0.0523 1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2779 -2.4936 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2550 -3.6745 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9959 -0.1199 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 2.1093 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 0.9679 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9355 3.4750 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3197 3.8306 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 -0.0828 3.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5116 -0.8277 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 -4.3689 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2573 -1.7356 2.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2465 1.1605 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3362 -3.1206 -2.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2244 2.8494 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 -4.5032 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4313 -0.9709 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0478 1.6068 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0182 1.2562 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 -0.9540 3.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0478 0.3305 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 -4.3416 -2.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6062 1.0736 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1754 2.5522 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1456 2.2015 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7798 4.4500 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 5.1673 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9710 -5.7003 -1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 5.7835 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 6.1422 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2592 0.7085 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7816 -2.0402 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 -3.2497 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 -2.2085 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3643 1.4876 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 -1.0222 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3356 -0.8695 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5157 0.3973 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 -1.8477 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1963 -2.8753 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3246 -3.3093 -2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1290 -4.3162 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9032 0.5307 4.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1335 -1.4691 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1060 -5.3197 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6029 -2.3982 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6686 2.0554 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4991 -3.1000 -3.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 -3.8788 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 -4.8573 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0030 1.3793 2.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7026 0.7959 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0322 -1.0187 4.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0894 0.5857 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3881 -5.2708 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2747 1.5718 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8753 1.8230 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 3.0467 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1955 2.4216 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7595 4.1886 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 5.4675 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0498 -6.2765 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 -6.3634 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0250 -5.3801 -2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0294 6.5427 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1975 7.1805 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7913 0.3321 2.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 42 1 0 0 0 0
2 86 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 24 2 0 0 0 0
6 8 2 0 0 0 0
7 19 2 0 0 0 0
7 36 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 28 1 0 0 0 0
13 50 1 0 0 0 0
14 29 1 0 0 0 0
14 51 1 0 0 0 0
15 30 1 0 0 0 0
15 52 1 0 0 0 0
16 31 2 0 0 0 0
16 53 1 0 0 0 0
17 32 2 0 0 0 0
17 54 1 0 0 0 0
18 33 2 0 0 0 0
18 55 1 0 0 0 0
19 21 1 0 0 0 0
20 25 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 22 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 35 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 36 2 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
25 37 2 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
26 45 2 0 0 0 0
27 34 1 0 0 0 0
27 46 2 0 0 0 0
28 39 2 0 0 0 0
28 62 1 0 0 0 0
29 40 2 0 0 0 0
29 63 1 0 0 0 0
30 41 2 0 0 0 0
30 64 1 0 0 0 0
31 39 1 0 0 0 0
31 65 1 0 0 0 0
32 40 1 0 0 0 0
32 66 1 0 0 0 0
33 41 1 0 0 0 0
33 67 1 0 0 0 0
34 43 2 0 0 0 0
34 44 1 0 0 0 0
35 47 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
37 43 1 0 0 0 0
37 70 1 0 0 0 0
38 44 2 0 0 0 0
38 71 1 0 0 0 0
39 72 1 0 0 0 0
40 73 1 0 0 0 0
41 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
43 77 1 0 0 0 0
44 78 1 0 0 0 0
45 48 1 0 0 0 0
45 79 1 0 0 0 0
46 49 1 0 0 0 0
46 80 1 0 0 0 0
47 81 1 0 0 0 0
47 82 1 0 0 0 0
47 83 1 0 0 0 0
48 49 2 0 0 0 0
48 84 1 0 0 0 0
49 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
4.2 InChl
InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-46-48(45-40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3
4.3 InChlKey
QQPGGBNMTNDKEY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN(N=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)CO)Cl
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
