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
-0.8118 1.0004 -0.7117 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4275 2.2849 -2.2998 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0692 3.5181 -1.0700 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0324 -0.1072 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0815 -1.0664 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 0.5407 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 -0.6831 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7306 1.7309 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6167 1.3023 -1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2176 -1.3639 1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6180 -0.3269 1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 -1.9843 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9271 -1.6656 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 1.8777 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0452 0.2006 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 2.5572 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 -2.2608 2.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 0.2353 2.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 -2.4844 -2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9085 -2.5624 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6708 2.4400 2.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 -0.2996 -2.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 -2.8600 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4548 1.6187 3.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 -1.6420 -2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 1.6508 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 0.8287 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6441 -0.8949 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6182 -1.4017 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2900 -2.6920 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -1.4501 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 2.5908 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0805 1.2511 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3150 -2.4825 3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -0.4037 3.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0082 -3.5324 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 -3.0276 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7060 3.5183 2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8275 0.3568 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8108 -3.5555 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0895 2.0568 3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8019 -2.0318 -3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3168 4.0973 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5826 3.7158 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 9 2 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
3 43 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 10 2 0 0 0 0
5 13 1 0 0 0 0
6 11 2 0 0 0 0
6 14 1 0 0 0 0
7 12 2 0 0 0 0
7 15 1 0 0 0 0
8 16 2 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
11 18 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 2 0 0 0 0
13 31 1 0 0 0 0
14 21 2 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
17 23 2 0 0 0 0
17 34 1 0 0 0 0
18 24 2 0 0 0 0
18 35 1 0 0 0 0
19 25 2 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 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 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-tritylimidazol-4-amine
4.2 InChl
InChI=1S/C22H19N3/c23-21-16-25(17-24-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H,23H2
4.3 InChlKey
RCJCNSQHHMJLRL-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
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
