3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
3.5047 -1.7905 0.0571 Si 0 0 0 0 0 0 0 0 0 0 0 0
-0.7276 1.2377 -0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4603 2.2589 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 2.2119 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1163 2.6245 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 3.3120 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1294 0.9365 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8188 -1.8416 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3356 -2.1395 1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2488 -3.1550 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6704 -0.1353 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9241 1.2206 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8480 0.1784 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 -1.1306 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7611 0.5190 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6529 -2.0992 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6201 -0.4494 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5661 -1.7585 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4486 1.9621 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2976 3.1961 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4626 1.8753 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 2.6889 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6056 3.5926 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 3.3676 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7011 3.0753 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9645 4.3083 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3114 -2.8182 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3685 -1.6642 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5793 -1.0748 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8280 -3.1162 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0889 -1.3773 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5977 -2.1394 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 -4.1321 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4796 -3.1699 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7601 -2.9967 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4063 2.2057 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6966 0.9980 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0850 -1.4087 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8111 1.5350 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6103 -3.1187 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3307 -0.1845 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2348 -2.5127 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 3 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 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
(3,3-dimethyl-4-phenylmethoxybut-1-ynyl)-trimethylsilane
4.2 InChl
InChI=1S/C16H24OSi/c1-16(2,11-12-18(3,4)5)14-17-13-15-9-7-6-8-10-15/h6-10H,13-14H2,1-5H3
4.3 InChlKey
CKFGJHUBBWNPQR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(COCC1=CC=CC=C1)C#C[Si](C)(C)C
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
