3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 92 0 1 0 0 0 0 0999 V2000
3.0474 -0.4998 -0.4098 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.3139 -2.1921 -0.4266 Si 0 0 0 0 0 0 0 0 0 0 0 0
-2.1965 3.6734 -0.0015 Si 0 0 0 0 0 0 0 0 0 0 0 0
-4.0054 -1.0996 0.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3725 2.3026 0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2319 -0.1180 -1.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8080 -0.3294 0.7786 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6796 1.7184 1.7595 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9813 0.9173 1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1398 -2.6372 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2441 4.6009 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6569 -1.1989 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5143 0.8499 2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3794 -0.4140 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7971 -1.4991 -2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 -3.7774 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 3.2425 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4268 4.8337 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3972 -3.6364 -1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9883 -1.3693 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5858 -3.2847 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 5.8551 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0264 3.6928 -2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 5.0431 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 -0.8391 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3036 1.2014 3.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0603 -0.0796 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5808 0.4000 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4460 -2.2374 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2869 0.7557 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0965 -2.7853 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0740 0.7488 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 -3.0493 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4860 1.4598 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4077 -4.1448 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2732 1.4530 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4177 -4.4089 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9792 1.8085 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0682 -4.9566 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 0.0185 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8138 2.4969 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8296 1.4990 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2810 0.5929 2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4737 -2.0343 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9289 -1.6511 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2932 -0.5440 -2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7157 -1.3363 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 -2.1901 -2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3391 -4.0326 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7710 -4.6184 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 -3.6779 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8544 2.3328 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6204 3.0890 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 4.0450 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4687 5.0460 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8710 5.7818 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 4.3911 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1276 -3.2240 -2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8540 -4.5783 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4628 -3.8934 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7426 -0.8881 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8487 -0.6253 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0564 -1.6161 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0419 -4.2139 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4337 -2.6117 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6530 -3.5356 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4664 6.4099 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2087 6.5499 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9985 5.6085 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9754 3.3712 -3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4561 2.7909 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4658 4.2221 -3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 5.7327 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 4.1881 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 5.5635 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7989 -1.7981 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1078 0.5650 3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1668 2.1408 3.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9215 1.0050 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 -0.3849 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 0.4854 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3624 -2.1662 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5560 0.4771 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6008 -2.6365 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0362 1.7358 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9132 -4.5715 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6590 1.7222 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1535 -5.0411 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9134 2.3560 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3102 -6.0152 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 27 1 0 0 0 0
1 28 1 0 0 0 0
1 29 1 0 0 0 0
2 4 1 0 0 0 0
2 10 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 11 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 12 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 41 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 26 2 0 0 0 0
14 25 2 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
21 66 1 0 0 0 0
22 67 1 0 0 0 0
22 68 1 0 0 0 0
22 69 1 0 0 0 0
23 70 1 0 0 0 0
23 71 1 0 0 0 0
23 72 1 0 0 0 0
24 73 1 0 0 0 0
24 74 1 0 0 0 0
24 75 1 0 0 0 0
25 27 1 0 0 0 0
25 76 1 0 0 0 0
26 77 1 0 0 0 0
26 78 1 0 0 0 0
27 79 1 0 0 0 0
27 80 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 31 2 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
30 81 1 0 0 0 0
31 35 1 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 39 2 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 39 1 0 0 0 0
37 88 1 0 0 0 0
38 89 1 0 0 0 0
39 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl-[(1R,3S,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane
4.2 InChl
InChI=1S/C33H51O3PSi2/c1-26-27(22-23-37(34,29-18-14-12-15-19-29)30-20-16-13-17-21-30)24-28(35-38(8,9)32(2,3)4)25-31(26)36-39(10,11)33(5,6)7/h12-22,28,31H,1,23-25H2,2-11H3/b27-22-/t28-,31+/m1/s1
4.3 InChlKey
MDDUHVRJJAFRAU-YZNNVMRBSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1CC(C(=C)C(=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](C(=C)/C(=C\CP(=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
