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
0.4373 -2.8673 0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4634 -3.5051 -0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 -1.3392 -1.0513 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0558 -0.5374 0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3620 0.1874 0.6729 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 -0.7228 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 0.5070 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1475 -0.2509 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 0.8132 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6632 1.2418 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8710 1.8543 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 2.2828 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3103 0.0443 2.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5110 0.9381 -1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2583 -1.8887 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6214 2.5891 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8377 1.4609 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9471 1.3778 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0496 0.0102 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4528 -2.1955 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4548 -1.1526 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9203 0.5556 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7357 2.1065 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3332 2.8642 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 0.4208 2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 0.1262 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4898 -1.0110 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 1.6794 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2039 0.9983 -2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9091 -0.0706 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2864 3.4000 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3596 2.2986 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5866 2.1900 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 -0.4826 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2227 -3.7548 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 20 1 0 0 0 0
2 35 1 0 0 0 0
3 20 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
6 19 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 20 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoacetic acid
4.2 InChl
InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)
4.3 InChlKey
PHMHHVKFXZNTKU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)C(=O)O
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
