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
-1.7133 -2.3713 -0.4585 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4564 -0.5518 2.8331 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 -0.1133 0.9382 P 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 -1.3534 -0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 0.8474 0.4223 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0765 0.7033 0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 -0.0724 0.5074 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 3.0120 -0.5780 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6106 -2.1410 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5776 1.3889 -0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5279 0.1886 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3856 -3.2179 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 2.2367 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8914 -1.1282 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4958 1.1712 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 0.5932 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2419 -1.4679 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8462 0.8314 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2192 -0.4882 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7533 1.9325 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4542 -1.5086 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8342 -2.6000 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 0.5790 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6853 2.0093 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2728 -3.8479 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 -3.8493 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1477 -2.7714 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8274 2.6741 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8563 3.0439 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7201 1.6353 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 2.2051 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5495 -2.4916 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6077 1.5931 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2708 -0.7528 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 3 2 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 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
7 16 2 3 0 0 0
8 20 3 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-diethoxyphosphinothioyloxybenzenecarboximidoyl cyanide
4.2 InChl
InChI=1S/C12H14ClN2O3PS/c1-3-16-19(20,17-4-2)18-15-12(9-14)10-7-5-6-8-11(10)13/h5-8H,3-4H2,1-2H3
4.3 InChlKey
GQKRUMZWUHSLJF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1Cl
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
