3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-3.2691 -2.3312 -0.7969 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -0.3976 -2.4070 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0417 0.0179 -0.5171 P 0 0 0 0 0 0 0 0 0 0 0 0
0.6545 0.7448 -0.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0454 -1.2561 0.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1531 0.9757 0.1861 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6293 0.1320 0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6014 0.9715 0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8964 -1.0455 -0.5840 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9742 0.5552 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4188 1.7282 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1521 0.8636 1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 -1.0644 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6001 0.2013 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1185 -2.1821 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2310 2.3449 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 -3.2587 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3397 3.0005 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6500 -0.2752 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8224 2.6260 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4692 1.9751 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3128 1.4839 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5436 1.7206 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8562 0.0061 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1984 1.0958 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1832 -2.6403 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0554 -1.6574 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4371 2.4310 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2760 2.8333 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6853 -3.9919 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7925 -2.8200 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9294 -3.7765 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4274 4.0609 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1503 2.9074 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2982 2.5095 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 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 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-chloro-1-propan-2-yl-1,2,4-triazol-3-yl)oxy-diethoxy-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3
4.3 InChlKey
XRHGWAGWAHHFLF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C
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
