3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
-1.4376 1.7758 -0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1748 2.4135 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7997 1.2645 -0.7381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6289 -1.8792 0.7168 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3467 -1.1226 0.4593 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 1.3348 0.5254 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7924 0.0454 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5368 -2.3410 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 1.6577 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4389 -2.4492 -1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 -3.5588 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0349 0.4339 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5906 0.7879 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1115 1.4500 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 1.3032 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 0.6038 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5615 1.6342 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5666 0.9348 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3269 -1.0372 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9119 -3.2516 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2686 1.2748 1.4349 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8467 -0.0696 -0.5738 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2412 0.1642 -1.2279 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5129 -2.3301 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 -1.1783 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1882 2.6208 1.4364 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8486 0.8687 1.5802 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5116 -3.4056 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5072 -1.6626 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 -2.4000 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6851 -4.4791 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3421 -3.4955 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5871 -3.6516 1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3871 0.6362 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4242 1.4584 2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 0.2133 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 2.0597 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0471 0.7904 -2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4062 -1.2176 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0459 -1.2773 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1082 2.2178 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7372 1.0382 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6014 -3.5373 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9784 -3.4533 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3473 -3.8492 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 6 1 0 0 0 0
2 41 1 0 0 0 0
3 12 1 0 0 0 0
3 42 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
M ISO 5 21 2 22 2 23 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
1,1,2,3,3-pentadeuterio-1-[4-(1-hydroxy-2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
4.2 InChl
InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3/i8D2,9D2,13D
4.3 InChlKey
OFRYBPCSEMMZHR-GFFAQJKJSA-N
4.4 Canonical SMILES
CC(C)NCC(COC1=CC=C(C=C1)C(COC)O)O
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC1=CC=C(C=C1)C(COC)O)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
