3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-0.2778 -0.1367 1.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8842 -0.3013 0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4113 0.8017 0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 0.0197 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0907 -0.0025 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7194 -1.2549 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 1.3152 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5271 -0.1479 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2730 0.2142 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -1.1112 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 2.5072 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9433 -0.2365 2.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3060 -2.4111 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1149 1.3348 -1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 -0.3105 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4305 0.1946 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 -2.2459 -2.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 3.7188 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1007 -0.2558 3.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2420 -3.5459 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3357 2.5464 -2.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3443 -0.0402 2.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5948 -3.4632 -2.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1140 3.7385 -1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9473 -0.4730 1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2653 -0.4545 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7568 0.8156 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 -0.9186 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3513 0.3972 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 -0.2306 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 2.5388 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0092 -0.4181 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 -2.5103 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6164 0.4808 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4794 -1.2559 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 0.5025 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 0.3623 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 -2.1896 -3.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1268 4.6479 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0350 -0.4404 4.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0745 -4.4958 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8851 2.5666 -3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2455 -0.0558 3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5534 -4.3487 -3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 4.6827 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9224 0.3488 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8330 -1.4265 2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2832 -1.2339 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1050 -0.5973 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2623 0.7815 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 26 1 0 0 0 0
3 50 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 9 2 0 0 0 0
5 12 1 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 17 1 0 0 0 0
10 30 1 0 0 0 0
11 18 1 0 0 0 0
11 31 1 0 0 0 0
12 19 2 0 0 0 0
12 32 1 0 0 0 0
13 20 2 0 0 0 0
13 33 1 0 0 0 0
14 21 2 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 22 2 0 0 0 0
16 37 1 0 0 0 0
17 23 2 0 0 0 0
17 38 1 0 0 0 0
18 24 2 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-trityloxyethoxy)ethanol
4.2 InChl
InChI=1S/C23H24O3/c24-16-17-25-18-19-26-23(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,24H,16-19H2
4.3 InChlKey
RPCPDUOXPSQJHC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)OCCOCCO
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
