3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-7.2673 -0.0385 1.3397 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5711 2.1517 -0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2308 -1.0494 0.3288 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 1.3043 -0.5589 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1690 -2.2216 -0.7064 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4540 -0.1653 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6369 0.8160 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0587 -1.9519 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3432 -1.8111 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2640 0.6073 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4861 1.5150 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2318 1.9324 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0298 -1.1767 2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1329 -2.7356 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0811 2.6315 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6853 0.1297 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4539 2.8403 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0071 0.1132 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7222 -1.1005 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1126 -1.0240 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 1.2645 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0353 -1.1163 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8907 -2.1633 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9309 1.2203 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6410 0.0282 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8102 -0.7478 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0964 0.4307 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4539 -2.6241 1.7493 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6882 -2.5752 0.4845 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6083 -2.3974 0.0176 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7901 -1.1422 -1.2166 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8089 -0.2534 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7947 -1.8578 2.3923 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5434 -0.7270 2.8727 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5491 -0.3937 1.4385 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4804 -3.1035 -2.2600 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5078 -3.6208 -0.9367 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9718 -2.2184 -1.9380 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4159 2.1516 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4863 3.3458 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 3.7143 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1039 -1.0575 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0909 2.2123 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 -2.0460 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8019 2.9708 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4987 -3.0935 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3853 2.1198 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 12 1 0 0 0 0
2 45 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
4 39 1 0 0 0 0
5 19 2 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
M ISO 8 28 2 29 2 30 2 31 2 33 2 34 2 35 2 36 2
M ISO 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[bis(1,1,2,2,2-pentadeuterioethyl)amino]methyl]-4-[(7-chloroquinolin-4-yl)amino]phenol
4.2 InChl
InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/i1D3,2D3,3D2,4D2
4.3 InChlKey
OVCDSSHSILBFBN-MWUKXHIBSA-N
4.4 Canonical SMILES
CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])N(CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O)C([2H])([2H])C([2H])([2H])[2H]
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
