3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
2.2061 -1.2516 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2010 -1.2497 -0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5903 0.5658 0.2818 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5873 0.5655 -0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0028 0.1708 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4184 -0.6413 0.4388 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4132 -0.6431 -0.4416 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6765 -0.5298 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6741 -0.5318 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5152 -1.7820 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5098 -1.7817 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5227 0.6569 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4848 -1.8236 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5290 0.6536 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4889 -1.8262 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3875 0.0911 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3842 0.0927 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1504 0.8791 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1485 0.8827 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1946 2.2691 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2031 2.2673 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0048 2.9662 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6735 -0.7438 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6656 -0.7477 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4039 -0.3548 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4033 -0.3546 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6416 -2.0809 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 -2.6621 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6395 -2.0790 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6275 -2.6630 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8119 0.5600 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4405 0.7273 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9858 1.6036 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7485 -2.0728 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4169 -1.7261 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9377 -2.6706 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8209 0.5529 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4445 0.7216 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9937 1.6016 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7560 -2.0756 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4183 -1.7249 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9410 -2.6733 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1294 2.8149 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1389 2.8105 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 4.0521 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
3 16 2 0 0 0 0
4 7 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-propan-2-yl-2-[6-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazole
4.2 InChl
InChI=1S/C17H23N3O2/c1-10(2)14-8-21-16(19-14)12-6-5-7-13(18-12)17-20-15(9-22-17)11(3)4/h5-7,10-11,14-15H,8-9H2,1-4H3/t14-,15-/m0/s1
4.3 InChlKey
CSGQGLBCAHGJDR-GJZGRUSLSA-N
4.4 Canonical SMILES
CC(C)C1COC(=N1)C2=NC(=CC=C2)C3=NC(CO3)C(C)C
4.5 lsomeric SMILES
CC(C)[C@@H]1COC(=N1)C2=NC(=CC=C2)C3=N[C@@H](CO3)C(C)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
