3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 0 0 0 0 0 0999 V2000
3.3845 -0.4532 0.0077 Si 0 0 0 0 0 0 0 0 0 0 0 0
1.7076 -0.3899 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2920 1.4380 -0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1080 2.0508 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 1.2737 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 2.0385 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6649 2.0621 1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6724 1.1876 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 -1.3755 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9903 -1.3570 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 -1.5966 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 -1.2652 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 -1.1063 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1852 -1.1149 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 -0.6469 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5436 -0.7971 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5454 -0.8057 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6789 -0.3160 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9597 1.1738 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0359 1.5524 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 2.1276 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0956 3.0562 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9894 1.5870 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 2.1594 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0807 3.0770 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1121 2.1927 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0521 0.6847 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0681 0.6602 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7140 -0.8812 2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6431 -2.3992 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 -1.4310 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6269 -2.3891 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0826 -1.3873 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6264 -0.8675 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 -2.2050 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 -2.1981 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 -1.2180 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 -1.2333 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0607 -0.6733 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 -0.6887 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1583 -0.7515 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1619 -0.7571 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4734 2.4021 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
3 19 1 0 0 0 0
3 43 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 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
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 38 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]acetic acid
4.2 InChl
InChI=1S/C15H24O3Si/c1-15(2,3)19(4,5)18-11-13-8-6-12(7-9-13)10-14(16)17/h6-9H,10-11H2,1-5H3,(H,16,17)
4.3 InChlKey
XQWYZOLEWPQRES-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OCC1=CC=C(C=C1)CC(=O)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
