3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-1.2153 1.1835 -0.6479 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3492 -1.6823 -0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1389 0.0096 0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7389 0.2358 -0.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3598 -2.5075 -1.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6289 2.3301 -1.0169 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9627 2.0010 -0.8632 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2353 -1.7444 0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2347 0.5959 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6150 -0.6111 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6780 0.7329 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4721 0.1967 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4347 1.6122 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2489 -0.8245 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 1.4132 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3510 -0.3025 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 -0.8837 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3739 2.0182 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0009 -0.5121 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7116 -1.5819 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0813 -0.0811 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 1.2749 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9792 0.7704 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8548 -1.3733 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3932 0.3731 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9530 -2.1557 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4226 -0.4874 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8548 2.5759 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 -1.7965 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 2.2161 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4183 -0.2362 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -0.8587 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5521 -1.9029 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2818 2.2388 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9534 2.8519 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4445 1.9766 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4589 -0.5674 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 -1.2160 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8595 -1.7867 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6221 1.3701 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8255 -3.1671 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4587 -0.1775 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 22 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
8 26 2 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-7-[2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]chromen-2-one
4.2 InChl
InChI=1S/C19H15N3O4S/c1-12-10-17(23)25-16-11-14(2-3-15(12)16)24-8-9-27-19-22-21-18(26-19)13-4-6-20-7-5-13/h2-7,10-11H,8-9H2,1H3
4.3 InChlKey
NHXGYKMAUGPWKU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCCSC3=NN=C(O3)C4=CC=NC=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
