3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
-1.7003 -0.5224 -0.5686 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 -0.0245 1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 1.4002 0.4978 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6064 0.4266 0.3650 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1100 0.3351 -0.4908 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9505 -0.5905 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 0.9590 -1.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 -0.1174 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1648 -1.9294 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2521 2.2879 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0952 0.8496 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3978 -0.9963 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 -2.7953 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2183 -2.3224 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2558 0.4101 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3063 -0.0374 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3937 0.9692 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9908 1.6981 -1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0295 -0.2572 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4687 1.7459 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2089 1.3710 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0410 0.1950 -2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 0.9218 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1698 -2.3150 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1566 2.9129 -0.5755 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2023 1.7423 0.2831 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3140 3.0026 1.1482 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1721 0.3062 2.0824 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1375 1.6597 2.5941 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9497 0.1873 2.0384 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2473 -3.8378 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0624 -2.9960 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8822 -0.4376 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3322 0.2582 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6814 1.9968 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8313 0.9689 2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2910 0.3565 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3811 2.5661 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9174 1.8540 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4721 1.6646 -2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 13 2 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
M ISO 6 25 2 26 2 27 2 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
[3-[1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate
4.2 InChl
InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/i3D3,4D3
4.3 InChlKey
XSVMFMHYUFZWBK-LIJFRPJRSA-N
4.4 Canonical SMILES
CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(C(C)C1=CC(=CC=C1)OC(=O)N(C)CC)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
