3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
6.9715 0.0833 0.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5628 -1.0629 0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7377 -0.3382 -0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3241 1.0653 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9283 -0.8995 0.3679 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5312 -0.3696 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6079 -0.4121 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3999 -0.3744 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 1.0374 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9978 0.5515 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6104 -0.5943 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2568 1.7925 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7547 -1.1623 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8063 1.2574 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 0.1116 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6614 0.9147 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 1.7470 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4502 -2.6174 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1044 -0.7300 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1651 -1.9086 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9546 0.3192 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1975 -1.0155 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -0.6482 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 0.6778 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5671 0.7311 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9186 -1.3143 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7633 -1.0680 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1766 2.7843 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 1.9463 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4992 1.9700 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1885 -0.0701 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6063 1.4602 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4239 0.7413 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5071 2.7256 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7718 1.8856 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4694 -2.8988 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2047 -3.2874 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 -2.7767 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0867 -0.6993 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8963 -1.4168 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3838 0.2711 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(2-propan-2-yloxyethoxymethyl)phenoxy]methyl]oxirane
4.2 InChl
InChI=1S/C15H22O4/c1-12(2)17-8-7-16-9-13-3-5-14(6-4-13)18-10-15-11-19-15/h3-6,12,15H,7-11H2,1-2H3
4.3 InChlKey
RTXODTOQINKROX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OCCOCC1=CC=C(C=C1)OCC2CO2
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
