3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
1.9106 0.0502 -2.4489 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0975 0.0270 -0.5077 P 0 0 0 0 0 0 0 0 0 0 0 0
0.9445 -0.7431 0.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1692 1.4639 0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 -0.6948 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9730 1.2665 -0.3202 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.3363 -0.8339 0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5553 0.1223 -0.0194 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.4049 -0.5306 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3223 2.2765 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6063 -2.0946 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2930 -1.5780 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8921 0.7334 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 -0.0975 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6680 -1.3614 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2671 0.9500 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1296 3.5459 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9264 -2.5018 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1992 1.7351 0.4819 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4738 2.5191 -0.9413 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7835 -2.6164 0.4177 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5971 -2.3541 -1.1429 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9184 -2.5645 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 1.5732 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3298 -2.2008 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6110 1.9479 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 4.0910 0.5686 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9635 3.3125 1.9736 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0031 4.1983 0.8320 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7567 -1.9746 0.0574 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9529 -2.2349 1.6004 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0882 -3.5789 0.4413 H 1 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 9 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
10 20 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 15 1 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
M CHG 2 6 -1 8 1
M ISO 8 19 2 20 2 21 2 22 2 27 2 28 2 29 2 30 2
M ISO 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
(4-nitrophenoxy)-bis(1,1,2,2,2-pentadeuterioethoxy)-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3/i1D3,2D3,3D2,4D2
4.3 InChlKey
LCCNCVORNKJIRZ-MWUKXHIBSA-N
4.4 Canonical SMILES
CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])OP(=S)(OC1=CC=C(C=C1)[N+](=O)[O-])OC([2H])([2H])C([2H])([2H])[2H]
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
