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
4.0459 1.7690 0.5408 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5439 1.1277 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4389 2.8537 0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1204 0.8889 0.2220 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1724 1.5213 0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1802 -0.5698 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3131 -1.2459 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 0.4749 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1003 -1.1631 1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1982 2.3830 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 -0.5732 -2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 1.6247 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 -2.6386 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1584 -2.5557 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 -0.4005 2.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 -3.2934 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5038 -1.1589 -3.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5898 0.7624 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6138 0.1933 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3074 2.1884 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1911 -0.1968 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3113 -0.1174 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1293 2.9598 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 1.7813 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3859 3.1112 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -0.6535 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6319 0.4893 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4516 -3.2453 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 -3.0826 2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 0.2430 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 0.2141 2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 -1.0714 3.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3334 -4.3781 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4639 -1.1910 -2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 -0.5391 -3.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2676 -2.1683 -3.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 0.1241 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7166 0.1650 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5235 -0.4774 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5521 0.7474 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6378 -0.3849 0.8567 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
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-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/t12-/m0/s1
4.3 InChlKey
WVQBLGZPHOPPFO-LBPRGKRZSA-N
4.4 Canonical SMILES
CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C
4.5 lsomeric SMILES
CCC1=CC=CC(=C1N([C@@H](C)COC)C(=O)CCl)C
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
