3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
1.9027 2.7775 -0.9031 I 0 0 0 0 0 0 0 0 0 0 0 0
-3.0880 -0.1976 -1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4695 -0.1266 0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0265 -1.5641 -1.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8786 -0.1323 -0.0824 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5466 1.1467 -0.3272 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3260 -0.4982 0.1633 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8952 0.2520 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3758 -0.0686 1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1342 0.1435 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4539 -0.5945 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 -0.9878 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2876 -0.2144 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7779 1.0903 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6297 -0.7064 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8409 -0.5372 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 0.2179 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3262 -1.5830 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7960 1.3349 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 -0.0016 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8025 0.5588 2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4857 -1.1117 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1722 -0.1891 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1505 1.2172 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5054 -1.6807 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9537 -0.3585 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0676 -2.0475 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8967 -1.6142 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2864 -0.3179 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5143 1.2977 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1313 0.0225 2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6339 -0.0719 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-iodo-1-(oxan-2-yl)pyrazole-4-carboxylate
4.2 InChl
InChI=1S/C11H15IN2O3/c1-2-16-11(15)8-7-14(13-10(8)12)9-5-3-4-6-17-9/h7,9H,2-6H2,1H3
4.3 InChlKey
VURQQDXNTZYAMN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CN(N=C1I)C2CCCCO2
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
