3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
3.2543 0.3815 2.3576 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8654 -0.0406 0.4937 P 0 0 0 0 0 0 0 0 0 0 0 0
1.3977 -0.6476 0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9225 1.2117 -0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8455 -1.1047 -0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 0.2536 0.2011 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 -0.6772 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0404 1.2813 0.7036 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1730 -0.0011 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2014 0.0066 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 2.0389 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8231 -2.4695 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2640 1.4146 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1086 0.9967 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5796 -1.2515 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4648 0.7416 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9358 -1.5066 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8646 3.1163 -1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 -3.2339 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8785 -0.5102 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2352 2.5053 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9464 1.4296 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0824 -2.5567 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8179 -2.8741 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7977 2.3181 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8441 1.9869 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 -2.0536 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7359 3.7742 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6871 2.6706 -2.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9825 3.7193 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8303 -4.2937 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5793 -3.1412 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 -2.8271 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1995 1.5169 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2584 -2.4812 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9344 -0.7089 -0.5634 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 10 1 0 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 10 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 19 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
4.3 InChlKey
AMFGTOFWMRQMEM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2
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
