3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 67 0 1 0 0 0 0 0999 V2000
3.3749 -0.9628 -0.4932 Si 0 0 0 0 0 0 0 0 0 0 0 0
-3.8932 -0.2025 0.2085 Si 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 -0.7930 0.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3071 -0.5929 0.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2438 5.5249 -0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9117 -0.1709 0.2101 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4172 0.4313 1.0232 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0642 -0.1965 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 -1.7949 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8518 -1.7137 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1994 1.2643 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3322 1.4855 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 2.1708 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 -1.9782 -1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9101 0.7349 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9239 1.0725 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7791 0.5350 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 -0.9482 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4871 -3.1965 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9995 -1.9473 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3114 -1.3260 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 -2.7954 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1999 -2.3038 -1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1354 3.4956 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4451 4.2079 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4633 -0.7511 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8221 0.8775 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1932 -1.2266 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 0.3565 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0218 1.6796 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 1.2618 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4341 1.0442 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0879 2.2539 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5258 -2.9824 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9849 -1.5007 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6413 -2.0699 -2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 1.4660 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 0.6529 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 1.1236 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7882 2.1025 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2448 0.8272 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 1.0710 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8084 0.8075 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7991 -0.1740 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2672 1.4409 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 -0.8156 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2594 -1.4324 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7206 0.0487 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1478 -3.8590 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 -3.1471 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3482 -3.6821 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3580 -0.9838 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8662 -2.4498 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6934 -2.5542 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8360 -0.9123 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8781 -2.2100 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3831 -0.5992 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3992 -3.6889 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8436 -3.1122 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3519 -2.4466 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2024 -1.5910 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7429 -3.1950 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1601 -2.6052 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 4.1022 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8319 4.2938 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2006 3.7319 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9491 5.4531 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
5 25 1 0 0 0 0
5 67 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 24 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethanol
4.2 InChl
InChI=1S/C20H42O3Si2/c1-19(2,3)24(7,8)22-17-13-16(11-12-21)14-18(15-17)23-25(9,10)20(4,5)6/h11,17-18,21H,12-15H2,1-10H3/t17-,18-/m1/s1
4.3 InChlKey
YDSSQNPZARKZPC-QZTJIDSGSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1CC(CC(=CCO)C1)O[Si](C)(C)C(C)(C)C
4.5 lsomeric SMILES
CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](CC(=CCO)C1)O[Si](C)(C)C(C)(C)C
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
