3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
0.8158 1.7199 0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4693 2.6194 0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1425 -1.7955 -1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9406 -0.9914 -0.5374 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0055 1.4832 -0.6487 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3233 0.2262 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3049 -2.1731 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5150 1.6585 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3557 -3.4000 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3028 -2.3699 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4760 1.2655 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1070 0.3381 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5133 -0.1577 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0174 0.7041 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 1.3630 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3328 0.2404 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5655 0.8992 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6284 -1.6298 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5499 1.4677 -1.6005 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4018 0.2184 0.3718 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8333 0.3062 1.1412 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3095 -2.0595 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 -1.0095 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3533 2.6056 -1.4596 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1771 0.8268 -1.5619 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3838 -3.5931 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0961 -3.2709 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 -4.2921 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 -2.4248 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 -1.5682 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 -3.3061 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4287 2.5181 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1089 0.4566 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9590 -0.0191 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4179 0.6239 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8772 1.8193 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 -0.1970 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1597 0.9878 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 -1.9472 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0442 -2.2717 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2358 -2.7376 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 32 1 0 0 0 0
3 18 1 0 0 0 0
3 41 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
M ISO 5 19 2 20 2 21 2 24 2 25 2
4. 国际命名与标识
4.1 IUPAC Name
1,1,2,3,3-pentadeuterio-1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
4.2 InChl
InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3/i9D2,10D2,13D
4.3 InChlKey
CUKXSBOAIJILRY-UXCJJYBCSA-N
4.4 Canonical SMILES
CC(C)NCC(COC1=CC=C(C=C1)CCO)O
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC1=CC=C(C=C1)CCO)O)NC(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
