3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
3.1665 0.0205 -1.0402 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.2279 0.2090 0.4123 Si 0 0 0 0 0 0 0 0 0 0 0 0
-3.9946 -0.3201 -0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 0.1905 -2.5477 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8270 0.4584 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7001 -0.5525 -0.0450 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7925 -1.6009 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7737 -1.0250 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5489 -1.0142 1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7499 1.8593 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9474 0.9376 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2671 -0.8688 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6258 1.5180 -1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 -1.9642 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 -1.4549 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4603 -2.3626 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7193 -0.9987 -1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0716 -1.3620 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2639 -3.4914 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 1.4380 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7881 -0.3095 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 1.3797 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7704 0.6646 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1847 2.5776 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0427 -1.5356 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8437 2.4887 1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0390 0.4063 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6762 3.6867 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3111 -1.7938 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 3.6422 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3093 -0.8229 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2968 0.3880 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2698 -1.2044 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3179 -2.5012 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6841 -0.2263 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2386 -1.8669 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6030 -0.9701 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3720 -2.0504 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0034 -0.7706 2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8513 1.7452 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5403 2.6051 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5476 2.2394 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6955 1.8790 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8713 1.1185 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1946 0.2003 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4520 -1.6538 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5128 -1.2461 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1969 -0.7332 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8345 1.2302 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5451 1.6490 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3655 2.4999 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5091 -2.7648 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9799 -1.1010 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6567 -0.3386 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0900 -1.5437 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4413 -2.2437 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 -4.1463 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 -3.8171 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6143 0.4865 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5654 1.6216 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3140 2.6233 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 -2.3109 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7110 2.4540 2.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8163 1.1621 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4131 4.5850 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5224 -2.7514 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 4.5057 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2971 -1.0242 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 32 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 16 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 19 2 0 0 0 0
17 18 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
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 59 1 0 0 0 0
23 27 1 0 0 0 0
23 60 1 0 0 0 0
24 28 2 0 0 0 0
24 61 1 0 0 0 0
25 29 2 0 0 0 0
25 62 1 0 0 0 0
26 30 2 0 0 0 0
26 63 1 0 0 0 0
27 31 2 0 0 0 0
27 64 1 0 0 0 0
28 30 1 0 0 0 0
28 65 1 0 0 0 0
29 31 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl-[(1S,3Z)-3-(2-diphenylphosphorylethylidene)-4-methylidenecyclohexyl]oxy-dimethylsilane
4.2 InChl
InChI=1S/C27H37O2PSi/c1-22-17-18-24(29-31(5,6)27(2,3)4)21-23(22)19-20-30(28,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,19,24H,1,17-18,20-21H2,2-6H3/b23-19-/t24-/m0/s1
4.3 InChlKey
OFSDSMTXHBTJEI-GUHCFGCBSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC1CCC(=C)C(=CCP(=O)(C2=CC=CC=C2)C3=CC=CC=C3)C1
4.5 lsomeric SMILES
CC(C)(C)[Si](C)(C)O[C@H]1CCC(=C)/C(=C\CP(=O)(C2=CC=CC=C2)C3=CC=CC=C3)/C1
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
