3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
1.8074 -3.9508 -1.2339 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 -2.9682 0.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1461 -0.6585 0.4789 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 0.0918 0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4053 1.4079 0.5100 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9800 0.4136 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 -0.4112 1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7682 1.1168 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0231 0.7792 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4394 -2.0109 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 2.1856 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8542 1.8483 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3405 0.7495 -1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 0.0453 2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 2.5515 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2111 -0.6704 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6407 -2.2292 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1007 0.2229 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5534 1.4869 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 0.3204 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3569 -1.3407 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 2.7421 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 2.1475 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7806 -0.2325 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1288 1.5063 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0443 0.7129 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4573 0.2103 2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3908 -1.0284 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1979 0.3846 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 3.3842 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2001 -1.7512 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5179 -1.6801 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5575 -1.9162 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0117 -0.0084 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9427 2.4621 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 10 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
5 19 2 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
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide
4.2 InChl
InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
4.3 InChlKey
STEPQTYSZVCJPV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl
4.5 lsomeric SMILES
-
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
