3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
3.6119 -3.0987 0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7726 1.3409 2.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1771 4.1544 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0781 2.1268 -0.2513 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2410 -1.4847 0.3105 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9838 3.0132 -0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1088 3.9931 -0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 -2.6938 -1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 -1.6320 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 0.6233 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1766 1.2318 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2594 1.9316 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3235 -0.5002 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2335 -0.6907 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7258 -0.3797 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1398 0.1930 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0394 -1.8811 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6121 0.3741 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2778 1.3978 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 0.5339 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6556 -3.0867 -1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7533 -2.3023 -2.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5293 -1.8226 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1925 -0.8780 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1888 3.4846 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7701 -2.2890 1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5218 -1.6589 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 -3.6101 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1613 -0.1757 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3243 0.0713 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3059 2.1802 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 0.6639 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2044 -3.3896 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5711 -3.9290 -2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0604 -2.2609 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8105 -2.0400 -2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6920 -3.1374 -3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 -1.4457 -3.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9023 -2.2511 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7640 -1.0725 2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3487 -3.1244 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4227 4.9485 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1135 -0.7532 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3467 -1.8302 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0402 -2.5183 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0776 -3.0853 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3074 0.9852 3.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 46 1 0 0 0 0
2 18 1 0 0 0 0
2 47 1 0 0 0 0
3 25 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 25 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 17 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
10 18 1 0 0 0 0
11 16 2 0 0 0 0
11 19 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 24 1 0 0 0 0
18 24 2 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 26 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
26 41 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
4.2 InChl
InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
4.3 InChlKey
RVAQIUULWULRNW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C=C(C(=C1)C2=NNC(=O)N2C3=CC4=C(C=C3)N(C=C4)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
