3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-1.3280 -1.5275 -1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 -0.0559 0.7021 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0892 -2.1638 0.3460 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9094 -0.3880 0.2082 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7533 0.8673 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 -1.0710 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9324 1.5321 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1182 0.5548 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7873 -0.7885 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 -0.9027 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 0.1976 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9067 -0.0283 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0480 1.4935 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 -1.3268 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 1.0543 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4214 -2.3423 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9415 2.5572 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 2.3381 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3666 -1.0952 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 1.5920 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 -1.9199 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7420 -0.3980 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4177 0.8545 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5537 2.4303 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9715 1.8400 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6574 -0.1955 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 0.1813 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7383 1.4570 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0091 1.7080 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 -1.5482 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8650 0.9065 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 -3.3619 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5699 3.5566 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0048 3.1674 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 4 1 0 0 0 0
2 9 2 0 0 0 0
3 10 2 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 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
8 28 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-2-isoquinolin-1-yl-4-propan-2-yl-4,5-dihydro-1,3-oxazole
4.2 InChl
InChI=1S/C15H16N2O/c1-10(2)13-9-18-15(17-13)14-12-6-4-3-5-11(12)7-8-16-14/h3-8,10,13H,9H2,1-2H3/t13-/m1/s1
4.3 InChlKey
OMIXBHKYBIDFKX-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(C)C1COC(=N1)C2=NC=CC3=CC=CC=C32
4.5 lsomeric SMILES
CC(C)[C@H]1COC(=N1)C2=NC=CC3=CC=CC=C32
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
