3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-3.4039 -1.5022 -0.4151 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 -2.0849 0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 -0.4846 -1.1066 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8988 -1.8791 0.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0123 -2.5011 -1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 -0.0741 0.7589 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4709 -1.1197 0.6006 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5354 -0.3821 0.2415 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1386 1.2738 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4023 -0.5162 1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 2.3204 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5896 1.5209 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9293 -0.9253 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0834 -0.3488 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 3.6143 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5444 2.8147 -1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 2.0876 2.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1269 0.4208 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 3.8614 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4842 -2.3876 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6372 -2.4860 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2443 -1.2220 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1451 -1.3036 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8666 0.3258 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7601 -0.0715 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 0.5141 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7862 4.4417 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 3.0208 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2192 3.0109 2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 1.7158 3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6743 1.3705 2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 0.5444 -2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8058 -0.5776 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2178 0.4645 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0134 4.8687 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6936 -3.0959 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9863 -3.3478 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1733 -0.8778 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2584 -0.2015 -2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 39 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 22 2 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 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-oxoethanesulfonic acid
4.2 InChl
InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)
4.3 InChlKey
IPVCSECPEVHQOV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CS(=O)(=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
