3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
-5.7653 0.5627 1.7850 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 0.1143 -0.7145 P 0 0 0 0 0 0 0 0 0 0 0 0
3.7998 -0.3241 -0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1389 1.5351 0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0828 0.1858 -2.1985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 -1.1327 1.5705 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5984 -0.0432 -2.2502 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1389 -0.7542 -0.3937 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4946 -0.5876 -0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4756 -0.2422 -1.7739 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 -0.9910 0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5559 -2.4645 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3008 -0.8438 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 -0.2808 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0284 2.3608 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7812 -0.6528 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6288 -0.7413 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1049 3.6180 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1932 0.6817 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1780 -0.7037 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8274 -3.0823 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 -2.6553 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5782 -2.8010 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1954 -0.5622 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1068 0.7448 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5456 -0.9238 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0463 2.6153 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 1.8329 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5470 -1.0387 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7005 -1.3931 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7368 -1.7631 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2866 -0.1069 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9671 -0.7127 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 3.3699 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0366 4.1580 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 4.2808 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4574 1.0298 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 1.4498 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
2 11 1 0 0 0 0
3 14 1 0 0 0 0
4 15 1 0 0 0 0
6 13 2 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-chloroethyl)-3-(1-diethoxyphosphorylethyl)-1-nitrosourea
4.2 InChl
InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)
4.3 InChlKey
YAKWPXVTIGTRJH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=O)(C(C)NC(=O)N(CCCl)N=O)OCC
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
