3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-6.2576 0.0378 0.0434 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.3534 1.2588 -1.1746 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4415 -3.4408 -1.4982 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6050 -0.2460 0.8990 P 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 0.8647 0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5064 -0.9047 1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1655 0.0408 0.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 -1.6372 0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -0.2761 2.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5370 -1.7945 1.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3502 1.0644 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7428 0.0734 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8231 1.0778 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 0.9273 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -0.0090 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5079 1.9989 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1176 1.9309 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5258 0.1272 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4397 2.1664 -1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8898 -0.9320 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7366 1.2586 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5671 -1.7601 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1952 1.3218 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 -3.1483 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0371 -0.8098 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9069 2.8010 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5104 2.6681 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5306 2.1225 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0809 2.1018 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 3.1538 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 2.0994 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6594 1.3071 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0177 -0.9969 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6376 -1.6017 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7490 0.4658 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6636 2.2459 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7122 -3.9163 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 -3.2741 -2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
10 20 2 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
21 23 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 24 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(2-chloroethyl) (3-chloro-4-methyl-2-oxochromen-7-yl) phosphate
4.2 InChl
InChI=1S/C14H14Cl3O6P/c1-9-11-3-2-10(8-12(11)22-14(18)13(9)17)23-24(19,20-6-4-15)21-7-5-16/h2-3,8H,4-7H2,1H3
4.3 InChlKey
KULDXINYXFTXMO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OP(=O)(OCCCl)OCCCl)Cl
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
