3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-0.6761 -3.8566 0.9427 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.8013 -0.9881 -0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 1.2224 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3196 0.6822 1.8872 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 0.0733 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7174 -0.5064 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2067 0.8609 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7116 0.5763 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2285 1.8702 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2615 -1.2922 0.0971 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4352 -0.4034 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6311 -2.7668 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9064 0.5402 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 -0.5348 -1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 1.3526 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1316 0.2775 -1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6028 1.2213 -0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 1.6714 2.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0154 0.7810 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3084 -0.9813 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2363 -1.2954 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 0.1600 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 1.3596 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2485 1.3240 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5494 0.1316 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7164 2.3614 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 2.6504 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0509 -1.1138 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5941 -2.9970 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 -3.1334 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 -1.2583 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 2.1066 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6074 0.1767 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4465 1.8536 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2788 1.6466 3.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 2.6789 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9006 1.4402 3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R)-2-bromo-1-(2-methoxyphenyl)ethoxy]oxane
4.2 InChl
InChI=1S/C14H19BrO3/c1-16-13-5-3-2-4-12(13)14(10-15)18-11-6-8-17-9-7-11/h2-5,11,14H,6-10H2,1H3/t14-/m0/s1
4.3 InChlKey
URENTZAFECEONT-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C(CBr)OC2CCOCC2
4.5 lsomeric SMILES
COC1=CC=CC=C1[C@H](CBr)OC2CCOCC2
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
