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
2.3779 -0.9708 2.7063 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 -0.2933 0.8836 P 0 0 0 0 0 0 0 0 0 0 0 0
3.4903 0.7505 0.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3712 -1.3866 -0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9696 0.5528 0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1756 -0.2481 0.4582 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 2.9421 -0.2215 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4544 1.4556 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5607 -2.1291 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6241 0.0236 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6738 2.3479 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3566 -3.0675 -1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5875 0.9658 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9644 -1.3079 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2247 0.4415 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9173 0.5688 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2943 -1.7048 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2706 -0.7664 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8860 1.8261 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4409 0.7465 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5495 2.0684 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3907 -1.4472 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7950 -2.7042 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6761 2.9108 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 3.0539 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5913 1.7529 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2566 -3.6595 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 -3.7473 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1078 -2.5048 -2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3604 2.0146 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 -2.0522 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6781 1.2988 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5697 -2.7445 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3060 -1.0756 -0.3857 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 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
6 15 2 0 0 0 0
7 19 3 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-N-diethoxyphosphinothioyloxybenzenecarboximidoyl cyanide
4.2 InChl
InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+
4.3 InChlKey
ATROHALUCMTWTB-WYMLVPIESA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1
4.5 lsomeric SMILES
CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1
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
