3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
0.5857 1.2119 -0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3720 -0.2233 1.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2604 -0.9113 2.7117 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 0.7185 0.2209 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1139 2.7805 0.6180 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8055 1.4042 0.1544 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 2.6647 0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4666 0.1953 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7520 0.1588 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8883 -0.1746 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 0.8803 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3989 0.4948 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7777 0.5864 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 0.9262 -1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2272 1.1425 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6570 1.5724 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4516 -0.5340 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 -0.6547 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6843 -0.1455 -2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7114 -0.5772 1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4660 -1.2375 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7129 -1.4388 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4220 -2.6162 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6689 -2.8175 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 -3.4062 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9339 0.4404 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2753 0.6359 -2.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9071 1.2263 -2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1531 0.1596 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7607 1.8761 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4998 -0.8136 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7260 -0.4444 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7011 0.8635 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2626 -0.8356 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6281 -0.6961 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6156 -1.0093 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5416 -3.0723 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5262 -3.4331 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 -4.4788 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 20 2 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 16 2 0 0 0 0
6 7 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 17 2 0 0 0 0
10 19 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-7-[(1-phenyltetrazol-5-yl)methoxy]chromen-2-one
4.2 InChl
InChI=1S/C18H14N4O3/c1-12-9-18(23)25-16-10-14(7-8-15(12)16)24-11-17-19-20-21-22(17)13-5-3-2-4-6-13/h2-10H,11H2,1H3
4.3 InChlKey
MTKUFWWGPRARDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC3=NN=NN3C4=CC=CC=C4
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
