3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
1.9315 -0.1437 2.6588 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7440 0.3921 0.7824 P 0 0 1 0 0 0 0 0 0 0 0 0
0.2281 0.8327 0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4948 1.8086 0.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4285 2.3326 -0.6224 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.3030 2.6811 -0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 -0.6583 -0.4039 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2874 1.9174 -0.3129 N 0 3 0 0 0 0 0 0 0 0 0 0
3.5951 -1.2386 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6427 -0.2032 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6607 -2.4628 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 0.0082 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1016 0.5227 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0263 -1.7090 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6875 -1.3592 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1895 -0.3379 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7754 -2.2195 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1886 -2.6299 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2843 2.4666 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8071 -1.5806 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0350 -0.4189 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7001 0.6128 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4333 0.2254 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6370 -0.6619 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 -2.1983 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6463 -2.9368 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 -3.2097 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2553 -1.8131 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 0.0327 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6361 -3.2855 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7745 -2.6573 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8372 -2.3043 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8622 -3.6487 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0362 1.7674 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 2.9999 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4754 3.1920 -0.6647 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 7 1 0 0 0 0
3 12 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
N-[methoxy-(4-methyl-2-nitrophenoxy)phosphinothioyl]propan-2-amine
4.2 InChl
InChI=1S/C11H17N2O4PS/c1-8(2)12-18(19,16-4)17-11-6-5-9(3)7-10(11)13(14)15/h5-8H,1-4H3,(H,12,19)
4.3 InChlKey
VHEWQRWLIDWRMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)OP(=S)(NC(C)C)OC)[N+](=O)[O-]
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
