3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
4.1765 -3.7428 -0.5564 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 0.7064 0.2906 S 0 0 1 0 0 0 0 0 0 0 0 0
0.0676 1.3457 -0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 0.9422 0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1157 -0.8890 0.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6165 0.9644 -1.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9713 -0.8810 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 -0.2740 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6990 -1.2660 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9051 0.0737 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7846 -2.1439 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3374 1.0092 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6961 -1.0432 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 0.8090 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0915 1.5598 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4501 -0.4925 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5875 2.3142 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 2.2598 -0.0494 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7251 3.2523 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3899 -1.5057 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2612 -2.9985 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1642 -2.0371 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7001 -1.6618 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8154 -0.3966 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8675 -0.4097 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4826 0.3614 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1305 0.9827 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 -1.9120 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2310 -2.9322 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7524 -2.5720 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0334 1.6378 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9088 -2.0570 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 2.5854 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 -1.0821 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 2.4703 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2340 3.3097 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 2.0929 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8033 3.3709 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2822 4.2459 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5701 2.9402 1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8088 -1.3283 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0749 -1.0825 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2336 -3.4938 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 -3.1973 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
5 20 1 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 13 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite
4.2 InChl
InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3
4.3 InChlKey
YKFRAOGHWKADFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl
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
