3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
-2.4141 -0.2976 -0.0989 P 0 0 0 0 0 0 0 0 0 0 0 0
4.8128 -1.1043 0.0501 Si 0 0 0 0 0 0 0 0 0 0 0 0
3.2015 -0.7440 -0.2291 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6121 -1.1885 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7019 3.7981 -0.9408 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0219 3.3288 1.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2583 -2.8051 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4020 -3.8899 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0018 -2.8636 -2.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7501 -3.1069 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9460 0.1681 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1484 -1.1016 1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 0.5033 0.2209 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1940 0.5794 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 1.6492 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3899 -0.5672 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8049 -0.9627 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7923 -0.7163 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 1.4453 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4595 -1.0777 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0408 3.0054 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8405 -1.5938 1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 1.9508 -1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 -0.3691 -1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 -0.1707 2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6113 2.3175 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2341 -2.4064 -1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1390 -1.9249 3.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 3.3276 -1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3421 -0.9863 -2.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 -0.5019 3.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4617 3.6944 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 -3.0236 -2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3894 -1.3790 4.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9246 4.1993 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1148 -2.3135 -3.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2896 5.1271 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3287 -3.7209 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 -4.8825 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5844 -3.9339 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2545 -3.8532 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9492 -2.6743 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6065 -2.1302 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4219 -2.4164 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0028 -4.1133 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9983 -3.0807 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5263 0.6042 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8704 -0.3223 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2812 0.9426 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9544 -0.1100 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1900 -1.3564 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5022 -1.8190 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 0.5383 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7474 1.5105 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1065 0.5429 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5029 1.6169 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5049 1.6850 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 -1.6680 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4423 -2.0287 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3850 1.2800 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7097 0.6621 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2233 0.5145 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0818 1.9728 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4376 -2.9873 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9557 -2.6068 3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 3.7206 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1641 -0.4342 -3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 -0.0767 4.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 4.3744 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8881 -4.0591 -2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 -1.6365 5.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 5.2713 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7596 -2.7948 -3.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 5.6666 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 5.0994 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 5.6444 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
4 16 2 0 0 0 0
5 21 1 0 0 0 0
5 37 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 38 1 0 0 0 0
8 39 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
9 43 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 53 1 0 0 0 0
14 16 1 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
15 21 1 0 0 0 0
15 56 1 0 0 0 0
15 57 1 0 0 0 0
16 17 1 0 0 0 0
17 58 1 0 0 0 0
18 22 2 0 0 0 0
18 25 1 0 0 0 0
19 23 2 0 0 0 0
19 26 1 0 0 0 0
20 24 2 0 0 0 0
20 27 1 0 0 0 0
22 28 1 0 0 0 0
22 59 1 0 0 0 0
23 29 1 0 0 0 0
23 60 1 0 0 0 0
24 30 1 0 0 0 0
24 61 1 0 0 0 0
25 31 2 0 0 0 0
25 62 1 0 0 0 0
26 32 2 0 0 0 0
26 63 1 0 0 0 0
27 33 2 0 0 0 0
27 64 1 0 0 0 0
28 34 2 0 0 0 0
28 65 1 0 0 0 0
29 35 2 0 0 0 0
29 66 1 0 0 0 0
30 36 2 0 0 0 0
30 67 1 0 0 0 0
31 34 1 0 0 0 0
31 68 1 0 0 0 0
32 35 1 0 0 0 0
32 69 1 0 0 0 0
33 36 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
4.2 InChl
InChI=1S/C31H39O4PSi/c1-31(2,3)37(5,6)35-26(23-30(33)34-4)22-25(32)24-36(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-21,24,26H,22-23H2,1-6H3/t26-/m1/s1
4.3 InChlKey
LKFANOWXMJEZDI-AREMUKBSSA-N
4.4 Canonical SMILES
CC(C)(C)[Si](C)(C)OC(CC(=O)C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)CC(=O)OC
4.5 lsomeric SMILES
CC(C)(C)[Si](C)(C)O[C@H](CC(=O)C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)CC(=O)OC
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
