3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
0.7099 3.7633 1.9715 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.4118 -1.3141 -0.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3340 2.5765 0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3094 0.5418 -0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4156 -0.0098 -0.9842 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9442 -0.2090 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 -1.1044 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5913 -0.3125 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8632 -0.0302 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8235 0.9516 -2.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 -1.3177 1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3636 1.8155 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 -1.8211 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 -0.7470 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5947 0.9218 -2.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3375 -1.6424 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5218 -2.6207 1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8916 2.1822 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5278 -1.6238 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0904 -0.9450 -1.4597 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2610 -0.6731 0.9170 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1898 0.5899 0.1195 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2585 1.8816 -1.7156 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5901 0.4848 -2.7230 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9990 1.2226 -2.7513 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8193 -1.3523 2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 -0.4802 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 -2.5217 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7851 -0.6206 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9923 0.4330 -3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 1.8410 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5327 1.2387 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -2.2008 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0382 -2.6795 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2663 -2.7085 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1439 -3.4881 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0892 1.4604 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 2.2618 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1957 -2.0158 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1547 -0.7389 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1220 -2.3923 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 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
19 41 1 0 0 0 0
M ISO 6 20 2 21 2 22 2 23 2 24 2 25 2
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1,1,1,2,3,3-hexadeuterio-3-methoxypropan-2-yl)acetamide
4.2 InChl
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3/i3D3,10D2,12D
4.3 InChlKey
WVQBLGZPHOPPFO-XCPSXBTFSA-N
4.4 Canonical SMILES
CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])OC)N(C1=C(C=CC=C1CC)C)C(=O)CCl
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
