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
2.6455 0.5710 -2.4381 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7246 0.2128 -0.5234 P 0 0 0 0 0 0 0 0 0 0 0 0
1.7703 -0.9731 0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3559 1.4406 0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1733 -0.2446 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 -1.8389 0.6012 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 -2.1075 0.6327 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7081 -0.5983 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0761 -0.1781 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4191 -1.0127 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5025 -0.0290 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 2.6957 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 -1.4984 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3922 1.0843 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1063 -1.0257 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7224 1.4941 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4365 -0.6157 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4744 3.6517 1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 -1.6723 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7445 0.6442 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3230 0.9487 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0766 2.5666 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 3.0970 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0402 -2.2991 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8444 -1.5365 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 1.7695 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9071 -2.0146 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9478 4.6329 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 3.7719 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6679 3.2615 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5133 -2.6323 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7469 -0.8679 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9527 -1.6226 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9627 2.4750 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2329 -1.2771 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7802 0.9633 -0.2603 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 5 1 0 0 0 0
3 10 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
11 21 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
4.3 InChlKey
SDMSCIWHRZJSRN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2
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
