3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
6.1553 -1.8571 -0.0274 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.0890 0.3566 -1.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 0.8816 0.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3624 -0.3055 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 0.7225 0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8901 -1.7165 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 -2.0207 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5734 -0.9228 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6555 2.0041 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4369 0.6967 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 1.8306 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9257 0.9012 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7134 -0.3957 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1959 -0.1747 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0698 -0.0620 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4577 -0.2859 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 1.6844 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8177 -1.8081 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 -2.4479 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2313 -2.0814 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7183 -2.9912 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8519 -1.1046 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4786 -0.9126 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7690 2.3567 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 2.7726 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 0.3180 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0380 -0.0657 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9415 1.5088 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3321 2.7959 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3248 1.6735 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0565 1.2635 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5581 -0.7747 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3266 -1.1614 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 0.5226 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3934 0.1774 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 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
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(6-bromohexoxy)oxane
4.2 InChl
InChI=1S/C11H21BrO2/c12-8-4-1-2-5-9-13-11-7-3-6-10-14-11/h11H,1-10H2
4.3 InChlKey
CWSSIUJITPYGLK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCOC(C1)OCCCCCCBr
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
