3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
2.7580 2.8907 0.2349 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 -2.4835 0.5065 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 -0.0567 -2.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2658 -0.5468 -0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4349 0.4307 0.7452 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9577 0.0756 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 -0.5730 -0.9095 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2291 0.0747 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4771 -0.3075 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4218 -0.8515 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6755 1.4157 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3366 -1.3743 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9302 1.0043 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2427 1.2489 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 -1.1295 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1022 0.1821 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0141 1.1464 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6113 -0.0421 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1103 -1.6568 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 0.2411 1.8056 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1824 -1.5402 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9413 -1.0672 0.1001 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.1049 -1.8044 1.4787 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1447 -0.3963 1.7263 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0709 1.3061 -0.7705 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8658 2.1509 0.2191 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4724 1.8476 0.8623 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9824 -2.3968 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2642 1.8377 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 -0.2064 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0563 -0.3443 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7611 1.3825 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 30 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
M ISO 7 20 2 22 2 23 2 24 2 25 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
1-(4-amino-3,5-dichlorophenyl)-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)ethanol
4.2 InChl
InChI=1S/C11H16Cl2N2O/c1-6(2)15-5-10(16)7-3-8(12)11(14)9(13)4-7/h3-4,6,10,15-16H,5,14H2,1-2H3/i1D3,2D3,6D
4.3 InChlKey
JXUDZCJTCKCTQK-NWOXSKRJSA-N
4.4 Canonical SMILES
CC(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
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
