3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 1 0 0 0 0 0999 V2000
2.2903 -1.7850 1.9210 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 -0.4516 0.4870 P 0 0 1 0 0 0 0 0 0 0 0 0
1.2384 -0.7528 -0.6888 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9756 0.7616 0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7944 1.0169 0.9592 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8139 -1.5339 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 -0.1867 -0.2955 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3364 0.7143 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9050 0.9004 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 -1.0206 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3847 0.1557 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9372 2.1096 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3639 1.1971 -1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8864 -0.1525 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3209 -0.4318 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5475 -2.3520 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5748 1.8112 1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9041 0.0630 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4409 1.8140 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3823 0.6337 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2510 -1.0133 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3991 0.2151 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0788 -0.8936 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7126 0.7119 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3818 2.8100 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8741 2.4941 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9865 2.1112 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 1.4914 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8653 0.3231 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4412 2.0175 -2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5379 0.8288 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1781 -2.7752 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4950 -2.2750 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6523 -3.0607 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3057 2.8600 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3517 1.5306 2.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6443 1.6900 1.6511 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 5 1 0 0 0 0
2 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 17 1 0 0 0 0
6 15 2 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 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 15 1 0 0 0 0
14 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (E)-3-[ethylamino(methoxy)phosphinothioyl]oxybut-2-enoate
4.2 InChl
InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+
4.3 InChlKey
BZNDWPRGXNILMS-VQHVLOKHSA-N
4.4 Canonical SMILES
CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C
4.5 lsomeric SMILES
CCNP(=S)(OC)O/C(=C/C(=O)OC(C)C)/C
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
