3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-3.3910 -0.1844 -0.4895 Si 0 0 0 0 0 0 0 0 0 0 0 0
1.5131 1.0104 -1.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1270 -0.1822 0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1526 -1.1837 -0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7603 0.3477 1.5235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 1.2305 -0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6569 1.9015 -0.7687 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7383 1.4169 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8000 0.0542 0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5847 0.1913 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 0.0012 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0568 2.0706 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0324 -0.5370 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 -0.5907 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 -1.5260 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5217 1.4649 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9930 -1.9224 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3197 0.5372 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1796 -0.5248 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9487 -0.3926 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4668 -1.1266 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5316 -2.0560 -1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 2.9498 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2714 2.1789 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1378 1.3557 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5090 -0.7429 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 -0.9522 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1217 0.7825 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9102 3.0566 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 2.2831 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9194 1.6464 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -1.3619 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 -1.5646 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0082 -2.5076 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1829 -1.3269 -2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9345 1.5028 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2860 2.3139 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5538 1.6213 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1900 -1.9892 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9359 -2.1245 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8471 -2.7339 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 1.5424 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5418 0.5594 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2730 0.3381 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0343 -1.2664 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1327 -0.7673 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3135 0.4538 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 -0.1013 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2005 -1.4378 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5250 -2.0375 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2986 -3.0834 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7906 -1.7680 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 9 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2Z)-2-[(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate
4.2 InChl
InChI=1S/C17H30O4Si/c1-8-19-15(18)10-12-9-13(11-14-17(12,5)20-14)21-22(6,7)16(2,3)4/h10,13-14H,8-9,11H2,1-7H3/b12-10-/t13-,14+,17-/m1/s1
4.3 InChlKey
WEBQGKTVYDUDHI-JURBKJLXSA-N
4.4 Canonical SMILES
CCOC(=O)C=C1CC(CC2C1(O2)C)O[Si](C)(C)C(C)(C)C
4.5 lsomeric SMILES
CCOC(=O)/C=C\1/C[C@H](C[C@H]2[C@@]1(O2)C)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
