3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 91 0 1 0 0 0 0 0999 V2000
3.3616 -0.6683 0.9712 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 3.7186 0.4960 Si 0 0 0 0 0 0 0 0 0 0 0 0
-4.4366 -2.0289 -0.5041 Si 0 0 0 0 0 0 0 0 0 0 0 0
-1.9343 2.1140 0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3307 -1.9638 0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 -0.2735 2.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3504 1.5394 1.7781 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4708 -0.8347 0.8739 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2487 0.3351 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1223 1.1581 2.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2731 -1.2279 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 4.4030 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9927 -3.7957 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4050 -0.0326 2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3167 3.8677 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5469 4.7860 1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6448 -1.3659 -2.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9552 -0.9827 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9610 4.3054 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5778 3.6008 -2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0865 5.8847 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7812 -4.6721 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0175 -3.8252 -1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6522 -4.3908 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 -0.0189 1.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6466 -1.1752 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2329 -2.0527 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 0.6753 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5973 -2.2161 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 0.5242 -1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5496 -2.9730 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0597 1.8778 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2784 -3.2993 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9996 1.5756 -2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2308 -4.0564 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1332 2.9292 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5952 -4.2195 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6031 2.7780 -2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9639 2.2510 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0711 -0.5416 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 0.0043 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0369 0.6697 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4666 0.8666 3.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4393 1.9900 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7447 -2.0549 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6291 -1.6420 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 3.0530 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 4.8110 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3648 3.8522 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5994 4.6864 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 4.4946 2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2691 5.8409 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7108 -1.8917 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 -1.4835 -2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4235 -0.2987 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2759 -1.1267 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7580 0.0804 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7907 -1.2468 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6725 4.8916 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3203 3.2691 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 4.6872 -2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4667 3.6718 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 2.5373 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6222 3.9799 -3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1291 6.2879 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7386 6.5154 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 6.0224 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3013 -4.3264 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 -4.6862 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0915 -5.7104 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9302 -3.2667 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6064 -3.4262 -2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3273 -4.8571 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5403 -3.8244 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9605 -4.4086 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9735 -5.4240 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 0.8853 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6082 -2.0398 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2116 -1.4362 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1367 -1.5022 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4483 -0.4040 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 -2.8682 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 2.0096 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3409 -3.4258 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5843 1.4590 -3.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6999 -4.7715 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6021 3.8661 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1258 -5.0625 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 3.5973 -2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
1 28 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 40 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 14 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 14 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 2 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
20 64 1 0 0 0 0
21 65 1 0 0 0 0
21 66 1 0 0 0 0
21 67 1 0 0 0 0
22 68 1 0 0 0 0
22 69 1 0 0 0 0
22 70 1 0 0 0 0
23 71 1 0 0 0 0
23 72 1 0 0 0 0
23 73 1 0 0 0 0
24 74 1 0 0 0 0
24 75 1 0 0 0 0
24 76 1 0 0 0 0
25 26 1 0 0 0 0
25 77 1 0 0 0 0
26 78 1 0 0 0 0
26 79 1 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
29 80 1 0 0 0 0
30 34 1 0 0 0 0
30 81 1 0 0 0 0
31 35 2 0 0 0 0
31 82 1 0 0 0 0
32 36 2 0 0 0 0
32 83 1 0 0 0 0
33 37 2 0 0 0 0
33 84 1 0 0 0 0
34 38 2 0 0 0 0
34 85 1 0 0 0 0
35 37 1 0 0 0 0
35 86 1 0 0 0 0
36 38 1 0 0 0 0
36 87 1 0 0 0 0
37 88 1 0 0 0 0
38 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-dimethylsilane
4.2 InChl
InChI=1S/C32H51O3PSi2/c1-31(2,3)37(7,8)34-27-23-26(24-28(25-27)35-38(9,10)32(4,5)6)21-22-36(33,29-17-13-11-14-18-29)30-19-15-12-16-20-30/h11-21,27-28H,22-25H2,1-10H3/t27-,28-/m1/s1
4.3 InChlKey
LOVRVVSIBIVFTN-VSGBNLITSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1CC(CC(=CCP(=O)(C2=CC=CC=C2)C3=CC=CC=C3)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(=CCP(=O)(C2=CC=CC=C2)C3=CC=CC=C3)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
