3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
6.0954 -1.5119 -0.4078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3125 0.1516 -1.1058 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4034 -1.2072 -2.0940 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 -0.5859 -0.6324 P 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 2.2983 0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9788 0.5520 0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0591 -1.7248 0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 3.2096 0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 0.8878 0.2956 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9641 0.0997 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 0.3879 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0264 0.9670 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2485 2.2148 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1234 -1.2703 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 0.5095 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4215 -1.7572 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5086 -0.8749 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3673 1.7927 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4451 -2.9651 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0109 2.6446 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 -3.8181 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4768 -0.5425 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 1.1285 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 -1.9536 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1413 1.2025 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 -2.8330 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 2.3022 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0812 1.6245 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0192 -3.4817 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4310 -2.7910 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3227 3.6120 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8858 2.1384 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 2.8147 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9313 -4.7851 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8366 -3.3119 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4098 -3.9887 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
3 4 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
4.2 InChl
InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
4.3 InChlKey
IOUNQDKNJZEDEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=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
