3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 60 0 0 0 0 0 0 0999 V2000
-3.2572 -0.0001 0.1535 Si 0 0 0 0 0 0 0 0 0 0 0 0
3.2709 0.0000 0.1530 Si 0 0 0 0 0 0 0 0 0 0 0 0
-3.7661 1.3708 0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 -1.3701 0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7999 -0.0010 -1.4272 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7688 -1.3708 0.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 1.3701 0.9661 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8008 0.0015 -1.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3941 0.0003 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3956 -0.0013 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6966 -0.0003 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6982 -0.0010 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6968 -0.0002 1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6980 -0.0010 1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 2.6558 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3943 -2.6555 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1942 -0.0013 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3945 -2.6555 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3906 2.6550 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1950 0.0027 -1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 3.7110 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9823 -3.7097 1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4046 -0.0022 -3.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 -3.7108 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9706 3.7097 1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4049 0.0039 -3.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2095 -0.0002 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2117 -0.0011 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2165 0.0001 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2184 -0.0011 2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3042 2.7648 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7757 2.8071 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7746 -2.8083 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3030 -2.7641 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6656 -0.8934 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6658 0.8910 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 -2.7604 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7773 -2.8102 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7733 2.8120 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 2.7585 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6666 0.8951 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6680 -0.8896 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0750 3.6267 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 3.5795 2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7181 4.7154 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6210 -3.5767 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0736 -3.6257 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7163 -4.7145 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9375 0.8773 -3.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9373 -0.8820 -3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4703 -0.0024 -3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0677 -3.6305 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6122 -3.5757 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 -4.7150 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6068 3.5723 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0623 3.6308 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7009 4.7141 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9381 -0.8758 -3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9368 0.8835 -3.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4705 0.0048 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 21 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 22 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 23 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 24 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 25 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 26 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
triethoxy-(4-triethoxysilylphenyl)silane
4.2 InChl
InChI=1S/C18H34O6Si2/c1-7-19-25(20-8-2,21-9-3)17-13-15-18(16-14-17)26(22-10-4,23-11-5)24-12-6/h13-16H,7-12H2,1-6H3
4.3 InChlKey
YYJNCOSWWOMZHX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCO[Si](C1=CC=C(C=C1)[Si](OCC)(OCC)OCC)(OCC)OCC
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
