3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
1.5804 0.0162 -2.4029 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.1225 0.5415 0.2516 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8368 -0.0183 -0.4698 P 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 -0.7201 0.4136 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1539 -0.8172 0.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 1.4117 0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6645 -0.4293 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2341 -2.2244 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9729 2.3445 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 0.8594 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 -1.4249 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3819 0.1620 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4437 1.1559 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 -1.1285 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5501 -2.7081 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9391 3.5792 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7135 -0.5995 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4011 -2.6975 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1707 -2.4827 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9678 1.8891 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7327 2.6224 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3823 1.6592 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 -2.4307 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 2.1676 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 -1.9171 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6450 -3.7928 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3915 -2.2302 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6311 -2.4435 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6643 4.3221 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9409 4.0294 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 3.3206 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1527 -0.4533 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7704 -0.4008 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6111 -1.6371 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethoxy-(4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C11H17O3PS2/c1-4-12-15(16,13-5-2)14-10-6-8-11(17-3)9-7-10/h6-9H,4-5H2,1-3H3
4.3 InChlKey
NYAZLCBHRWRNRY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)OC1=CC=C(C=C1)SC
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
