3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 0 0 0 0 0 0999 V2000
0.2102 -1.5531 3.3028 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1646 3.7478 0.7950 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 -0.7772 1.5216 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.2673 1.8786 0.2692 P 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 0.8207 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7085 -0.8950 0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 -1.3486 0.4139 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7031 1.3627 -0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.3745 -0.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 -0.4848 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 -2.6728 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 1.6123 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5854 1.8395 -2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9666 -0.2248 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7080 -2.9467 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9625 0.6409 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6619 1.2166 -3.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2830 0.2060 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6253 -4.3577 -1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2639 0.8598 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 -0.2987 -3.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2246 -1.2786 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7141 0.4245 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6829 -3.3743 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 -2.7814 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1986 2.6448 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6755 1.4844 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 2.9296 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4109 1.5672 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1164 -1.1282 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6146 0.5464 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6882 -2.7870 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6404 -2.2193 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 0.7481 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 -0.3885 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5697 1.6003 -4.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6519 1.5010 -2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1615 1.1296 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6722 -0.5673 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0292 0.3871 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6673 -4.5261 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7301 -5.0994 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4249 -4.5269 -2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1244 0.7180 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6476 1.8713 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0224 0.1482 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 -0.7232 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5892 -0.6296 -3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 -0.7150 -3.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
2 4 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dipropoxyphosphinothioyloxy-dipropoxy-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C12H28O5P2S2/c1-5-9-13-18(20,14-10-6-2)17-19(21,15-11-7-3)16-12-8-4/h5-12H2,1-4H3
4.3 InChlKey
IIDFEIDMIKSJSV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC
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
