3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-4.8488 -0.2577 -0.8726 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.1631 -1.1341 1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9662 -0.2356 0.4426 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 -0.9876 1.6984 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3960 -0.6539 0.2377 N 0 3 0 0 0 0 0 0 0 0 0 0
0.4502 0.1582 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3634 1.6238 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9144 -0.7759 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 -0.3229 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0256 -0.0738 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2255 -0.7643 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6785 2.1255 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1298 -0.5155 -1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2345 0.6504 1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0326 2.4929 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0350 -1.7133 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5751 -1.6452 1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0231 -0.5595 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5976 3.4961 -1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 -1.3264 -2.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1614 0.2326 2.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1139 3.8634 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4379 -2.5243 -2.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5019 -2.0629 2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 4.3650 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6867 -2.3308 -3.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 -1.1241 2.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0459 0.3491 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5580 -0.9510 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9325 1.5123 -2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 0.2510 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2107 1.7050 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2903 2.1326 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9092 -1.9839 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 -2.4006 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 3.8865 -2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5067 -1.1787 -3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7877 0.9619 3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4244 4.5398 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2124 -3.3183 -3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 -3.1189 2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1344 5.4317 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 -2.9654 -4.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0180 -1.4495 3.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
2 5 2 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 11 2 0 0 0 0
4 18 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 12 2 0 0 0 0
7 15 1 0 0 0 0
8 13 2 0 0 0 0
8 16 1 0 0 0 0
9 14 2 0 0 0 0
9 17 1 0 0 0 0
10 18 2 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
12 19 1 0 0 0 0
12 30 1 0 0 0 0
13 20 1 0 0 0 0
13 31 1 0 0 0 0
14 21 1 0 0 0 0
14 32 1 0 0 0 0
15 22 2 0 0 0 0
15 33 1 0 0 0 0
16 23 2 0 0 0 0
16 34 1 0 0 0 0
17 24 2 0 0 0 0
17 35 1 0 0 0 0
19 25 2 0 0 0 0
19 36 1 0 0 0 0
20 26 2 0 0 0 0
20 37 1 0 0 0 0
21 27 2 0 0 0 0
21 38 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
24 27 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
M CHG 2 1 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
4-nitro-1-tritylimidazole
4.2 InChl
InChI=1S/C22H17N3O2/c26-25(27)21-16-24(17-23-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H
4.3 InChlKey
MUQGVERJAKANJN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)[N+](=O)[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
