3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-6.0724 -3.0475 0.0246 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1020 -3.0196 -0.0265 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.6585 -0.8598 -0.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6781 -0.8389 0.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6140 -2.4958 0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6411 -2.4782 -0.8156 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 2.2867 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2903 1.4135 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2382 1.4603 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0669 3.2585 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 3.2563 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3698 0.5652 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3830 0.5702 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 1.5670 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2497 1.5782 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5226 -0.2122 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5393 -0.2021 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3938 0.7894 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4058 0.8058 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5346 -0.1001 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5507 -0.0843 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6059 -2.1170 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6313 -2.0956 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8406 3.8756 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 3.9539 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 2.7312 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7574 3.9957 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0266 2.7270 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9970 3.8146 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5883 0.4640 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6077 0.4578 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1887 2.2342 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1887 2.2547 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6254 -0.9041 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6456 -0.8942 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1787 0.8804 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1907 0.9023 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 21 1 0 0 0 0
4 23 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[2-(4-carbonochloridoyloxyphenyl)propan-2-yl]phenyl] carbonochloridate
4.2 InChl
InChI=1S/C17H14Cl2O4/c1-17(2,11-3-7-13(8-4-11)22-15(18)20)12-5-9-14(10-6-12)23-16(19)21/h3-10H,1-2H3
4.3 InChlKey
MMWCQWOKHLEYSP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)OC(=O)Cl)C2=CC=C(C=C2)OC(=O)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
