3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
0.5749 -5.0484 2.5443 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.7019 1.8930 1.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 2.1494 0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 -0.1251 -0.7421 N 0 0 3 0 0 0 0 0 0 0 0 0
3.8518 -0.5605 -1.4229 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3303 1.5810 -1.6945 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 -1.3016 -3.1838 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 1.0681 -0.3353 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5496 1.5258 1.0178 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4123 2.4999 1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 0.7985 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 1.2158 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 3.8384 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1196 2.8101 3.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4856 -0.0751 -1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1601 0.1566 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 -1.2852 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 0.9416 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 -0.1033 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8984 0.3577 -1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2486 0.2826 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3086 -2.2562 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6358 -1.4980 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3411 -3.4160 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6035 -2.6579 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 -3.6168 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 -0.7643 -2.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0101 0.1354 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6632 1.4547 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1361 1.8669 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6908 0.6950 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3224 4.4674 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3476 4.3980 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9823 3.7010 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 3.3092 3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 3.4522 3.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2163 1.8918 3.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0326 0.6249 -2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 -1.0533 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6107 -0.1311 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 2.8189 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1735 1.2523 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 0.0853 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0357 -2.1597 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4239 -0.7719 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7394 -1.5648 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1103 -4.1600 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3567 -2.8025 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9416 -0.3558 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3051 2.3199 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 9 1 0 0 0 0
3 41 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 20 1 0 0 0 0
5 28 1 0 0 0 0
5 46 1 0 0 0 0
6 20 2 0 0 0 0
6 29 1 0 0 0 0
7 27 3 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 18 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 2 0 0 0 0
16 40 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 21 2 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
28 29 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S)-4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
4.2 InChl
InChI=1S/C22H21ClN4O2/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16/h3-11,20-21,28H,13H2,1-2H3,(H,25,26)/t20-,21+/m0/s1
4.3 InChlKey
SMIKIPXIDLITMP-LEWJYISDSA-N
4.4 Canonical SMILES
CC1(C(C(C2=C(O1)C=CC(=C2)C#N)N(CC3=NC=CN3)C4=CC=C(C=C4)Cl)O)C
4.5 lsomeric SMILES
CC1([C@@H]([C@H](C2=C(O1)C=CC(=C2)C#N)N(CC3=NC=CN3)C4=CC=C(C=C4)Cl)O)C
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
