3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 0 0 0 0 0 0999 V2000
-3.2265 -1.5728 -1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2129 -1.9701 1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5457 -2.0485 -1.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -2.4820 0.8829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 0.1616 -2.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4948 3.9014 -0.4652 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 3.1069 -0.2993 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 1.9616 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0224 1.9219 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3585 0.9403 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 0.7821 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6976 3.2627 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 0.1652 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7948 -0.8309 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2587 -0.0546 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2647 -1.0309 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 0.7222 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0674 -1.1288 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 0.5312 1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 -1.3763 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7602 -0.2644 1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 3.9726 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1074 -0.5636 1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9044 -2.7617 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8975 -2.4425 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3066 -2.9026 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5002 0.3231 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 1.3161 2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6533 4.8739 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 1.1843 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1108 -0.4218 2.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 5.0279 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 3.5175 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 3.9294 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 -0.7625 2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1571 -3.4939 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4226 -3.1716 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6192 -1.6789 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4533 -3.3418 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3498 -2.9114 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9065 -3.9209 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3208 0.9613 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 15 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 29 1 0 0 0 0
7 9 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
11 19 1 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
15 18 1 0 0 0 0
16 21 1 0 0 0 0
17 21 2 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
19 23 2 0 0 0 0
19 30 1 0 0 0 0
20 23 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
24 25 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-1,3-benzodioxol-4-ol
4.2 InChl
InChI=1S/C19H16N2O5/c1-10-16(11-2-4-13-15(8-11)24-7-6-23-13)17(21-20-10)12-3-5-14-19(18(12)22)26-9-25-14/h2-5,8,22H,6-7,9H2,1H3,(H,20,21)
4.3 InChlKey
YEYLZFGIAYLFIX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NN1)C2=C(C3=C(C=C2)OCO3)O)C4=CC5=C(C=C4)OCCO5
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
