3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 68 0 1 0 0 0 0 0999 V2000
-3.7660 -0.0063 -0.1608 Si 0 0 0 0 0 0 0 0 0 0 0 0
2.4357 0.6484 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 1.7197 1.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0518 0.9863 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2439 -0.9837 -1.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3795 -0.9753 1.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5745 1.8877 -0.3438 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7577 -0.0600 -0.1509 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4892 0.1174 0.7015 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5614 -1.1455 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 -2.3033 0.2460 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0399 -1.2135 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1133 -2.4688 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1872 1.2539 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4571 -3.6298 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4826 1.0618 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3505 2.3472 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5312 1.4467 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5249 2.7504 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 1.9704 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2797 1.0287 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1106 0.4559 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6354 -0.3861 -2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3207 -1.9163 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1342 1.5436 1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 -1.4757 -3.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1803 -2.6537 2.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5608 -0.3988 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7188 0.7887 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 -0.8214 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4927 -1.3464 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 -2.0030 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7883 -1.5440 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 -1.0769 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9259 -2.8707 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 -3.1982 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4219 1.5903 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 -4.4007 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5329 -3.5220 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2404 -3.9864 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8800 2.0283 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3304 0.4700 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2550 0.5789 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8041 3.2420 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3906 2.6670 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9972 2.0220 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 1.5866 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7547 3.3708 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2014 3.4131 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5460 2.6831 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 1.3918 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4846 0.3432 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 1.6275 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5900 -0.3801 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7309 0.0999 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8093 0.1984 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4964 0.2755 -2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3754 -1.4069 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5329 -2.6385 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6772 2.3932 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5288 1.9240 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9660 1.1687 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1735 -2.1543 -3.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8377 -2.0812 -3.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3235 -1.0496 -4.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 -1.9525 3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1116 -3.1705 2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 -3.3879 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 26 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 27 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-methyl-2-propan-2-ylcyclohexyl) N-(3-triethoxysilylpropyl)carbamate
4.2 InChl
InChI=1S/C20H41NO5Si/c1-7-23-27(24-8-2,25-9-3)14-10-13-21-20(22)26-19-15-17(6)11-12-18(19)16(4)5/h16-19H,7-15H2,1-6H3,(H,21,22)
4.3 InChlKey
RZTQENQVQRHAHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCO[Si](CCCNC(=O)OC1CC(CCC1C(C)C)C)(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
