3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 0 0 0 0 0 0999 V2000
-1.5157 -2.6942 1.6192 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 1.6444 0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 1.7369 -0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 -0.0373 0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 -0.7493 -0.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1043 -1.8209 -1.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3105 2.8909 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8416 2.7164 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 1.7539 1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8393 1.5318 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7438 0.3968 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 0.4639 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8234 -1.2998 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8085 -1.7888 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2554 -1.7087 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9690 -3.0360 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 3.2163 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 3.6418 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4586 2.3733 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3655 3.6692 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 2.4748 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7410 2.1017 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3972 2.4668 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4653 1.2025 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0239 -0.3286 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 0.4659 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 0.3115 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0811 0.7736 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 -1.2332 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1220 -2.0400 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6377 -2.0041 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2242 -1.4694 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7724 -2.6725 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 -0.9501 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4839 -3.3356 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 -3.8667 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 -2.0828 -2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]ethanol
4.2 InChl
InChI=1S/C10H21BrO5/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h12H,1-10H2
4.3 InChlKey
ZXJWAHSKDNOZCY-UHFFFAOYSA-N
4.4 Canonical SMILES
C(COCCOCCOCCOCCBr)O
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
