3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-4.2454 -2.3041 0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 0.2729 -0.5069 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4254 2.0521 -0.4443 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5801 3.2607 0.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 1.3337 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0795 2.2398 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0108 3.0739 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7676 3.8735 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 -0.7762 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6259 0.2016 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9200 -1.7495 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3809 -0.7919 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2543 -1.0306 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3074 1.3664 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5228 -2.8026 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8349 -2.7707 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2957 -1.8132 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6101 -1.1005 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6632 1.2963 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3145 0.0630 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5007 -3.8947 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8187 0.9508 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 1.9169 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 3.6901 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5285 2.6525 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6263 3.8381 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8573 4.9228 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9592 1.3230 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 -1.7330 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 -0.0269 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7344 -1.9518 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8327 2.3398 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0017 -3.5367 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8237 -1.8283 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2114 2.2018 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3709 0.0222 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3066 -3.5479 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 -4.7387 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9699 -4.2466 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1773 -2.1662 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 40 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 28 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 17 2 0 0 0 0
12 30 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol
4.2 InChl
InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
4.3 InChlKey
MRBDMNSDAVCSSF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)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
