3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-0.4015 4.1748 1.0975 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4955 -0.6423 -0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 2.6039 -0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4386 0.5045 -0.3388 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 -0.2966 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8303 -0.4093 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5760 -0.9562 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9594 0.2830 -1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8969 -1.1816 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 -0.1951 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 -1.7288 1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8030 -1.8415 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6546 -0.8567 2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5347 1.8812 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7749 -0.6726 -3.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6623 2.4598 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5436 -1.3401 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5608 -1.7865 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2598 1.1172 -2.0539 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9550 0.7415 -2.0094 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8074 -1.2781 -0.7522 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0742 -1.0442 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9512 0.5100 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5832 -2.2507 2.7759 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6334 -2.4433 1.4164 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3688 -1.6367 1.9271 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1351 0.1233 2.1414 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4086 -0.9974 3.2660 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5233 -1.4721 -3.1072 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8790 -0.1303 -4.0646 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7854 -1.1395 -3.1044 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8193 1.9449 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5601 2.4011 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 -2.2143 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0229 -0.6817 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9687 -0.9244 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0933 -2.4357 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3839 -2.3290 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
M ISO 8 19 2 20 2 21 2 24 2 25 2 26 2 27 2 28 2
M ISO 3 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(ethoxymethyl)-N-[3,4,5-trideuterio-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trideuteriomethyl)phenyl]acetamide
4.2 InChl
InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3/i1D3,3D3,4D2,6D,7D,8D
4.3 InChlKey
VTNQPKFIQCLBDU-RLYLBJGXSA-N
4.4 Canonical SMILES
CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C([2H])([2H])C([2H])([2H])[2H])N(COCC)C(=O)CCl)C([2H])([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
