3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.6367 -1.1578 -2.8240 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 -0.9094 -0.8844 P 0 0 2 0 0 0 0 0 0 0 0 0
0.0734 -1.0341 -0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0983 -2.1651 -0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 -1.5296 0.6233 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1164 0.5093 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0626 -0.0991 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3353 -0.3574 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 0.6382 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7574 1.1058 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6244 0.8244 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1038 1.2760 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0164 1.8502 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 -2.3214 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7353 2.0818 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 0.3786 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 1.9340 1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6121 2.3857 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1265 2.7146 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8760 -0.8285 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8455 -1.7407 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8040 -3.5557 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2101 1.3261 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8675 0.2153 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4970 1.0294 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7750 2.6202 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 -1.4461 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9369 -2.4232 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5049 3.0167 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3985 1.1160 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7583 2.1873 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3873 2.9926 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5235 3.5777 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8611 -1.0457 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 -2.7012 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 -3.7068 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3641 -4.4447 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 -3.4680 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 21 2 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
12 18 2 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 22 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 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
4. 国际命名与标识
4.1 IUPAC Name
ethoxy-phenyl-quinolin-8-yloxy-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C17H16NO2PS/c1-2-19-21(22,15-10-4-3-5-11-15)20-16-12-6-8-14-9-7-13-18-17(14)16/h3-13H,2H2,1H3
4.3 InChlKey
OYFLKNAULOKYRI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=S)(C1=CC=CC=C1)OC2=CC=CC3=C2N=CC=C3
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
