3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101103 0 1 0 0 0 0 0999 V2000
3.9157 3.2964 -0.2840 Si 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 -3.2521 -0.0610 Si 0 0 0 0 0 0 0 0 0 0 0 0
-9.5061 1.7035 -0.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 2.6099 0.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4191 -1.6122 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0189 -0.5149 0.0621 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9434 0.5104 -0.6432 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6458 -0.0167 -0.4533 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1976 1.8532 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7179 1.5024 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2485 -1.9779 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3830 0.5756 -0.1538 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5052 -0.8131 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1558 -0.4292 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9440 -2.7541 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 -2.3051 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1689 1.6387 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0514 -0.7983 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 -0.2830 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 -1.0692 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 -0.5391 1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1895 0.9370 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5382 1.2130 0.6917 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9949 -1.3426 2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 -1.0611 1.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6628 0.4405 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6524 5.1525 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2974 -3.6436 -1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 -2.2356 3.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7223 2.5376 -1.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6795 2.9873 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0884 -4.1976 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9660 -3.8836 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6953 5.7601 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8005 5.8282 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2383 5.4466 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2415 -3.2112 -2.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6162 -2.8918 -2.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5483 -5.1607 -1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9593 0.2722 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6029 -0.1862 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5668 2.4415 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3162 2.4642 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4149 1.8082 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0707 2.0274 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8381 -2.0269 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8093 -2.5331 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4203 0.8645 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4069 -1.0397 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1304 -0.7882 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0413 0.5937 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1228 -3.8266 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6752 -2.6324 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8882 -2.8730 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9435 -2.5905 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1986 1.4001 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7295 2.6329 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9539 -1.2151 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1252 -0.7242 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6744 -1.5119 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2437 0.7883 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3955 -2.1411 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9644 2.3821 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 1.5326 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1971 1.3664 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4495 0.8857 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1523 -1.4945 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8142 0.8400 2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6057 0.5671 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6458 -2.7988 3.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 -2.4201 3.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6892 2.6213 -2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3727 3.0338 -2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9958 1.4780 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0021 1.9683 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7639 3.1463 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3847 3.6578 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8476 -4.2767 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1626 -5.2194 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2562 -3.7061 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1845 -4.9417 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 -3.7868 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9007 -3.3221 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 5.6354 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6345 5.3308 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 6.8396 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8002 5.6783 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0705 5.4435 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6413 6.9104 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0917 5.0332 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 5.0347 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0661 6.5274 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 -3.4204 -3.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 -2.1364 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2924 -3.7449 -2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4932 -1.8050 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9683 -3.1007 -3.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4178 -3.1903 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9044 -5.3916 -2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6406 -5.7537 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3140 -5.5261 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 27 1 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
2 5 1 0 0 0 0
2 28 1 0 0 0 0
2 32 1 0 0 0 0
2 33 1 0 0 0 0
3 17 1 0 0 0 0
3 63 1 0 0 0 0
4 23 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 14 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 10 1 0 0 0 0
8 13 1 0 0 0 0
8 41 1 0 0 0 0
9 10 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
11 15 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 48 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 20 1 0 0 0 0
19 61 1 0 0 0 0
20 21 2 0 0 0 0
20 62 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
23 26 1 0 0 0 0
23 66 1 0 0 0 0
24 25 1 0 0 0 0
24 29 2 0 0 0 0
25 26 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 34 1 0 0 0 0
27 35 1 0 0 0 0
27 36 1 0 0 0 0
28 37 1 0 0 0 0
28 38 1 0 0 0 0
28 39 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
35 89 1 0 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
36 92 1 0 0 0 0
37 93 1 0 0 0 0
37 94 1 0 0 0 0
37 95 1 0 0 0 0
38 96 1 0 0 0 0
38 97 1 0 0 0 0
38 98 1 0 0 0 0
39 99 1 0 0 0 0
39100 1 0 0 0 0
39101 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol
4.2 InChl
InChI=1S/C34H62O3Si2/c1-24(23-35)29-18-19-30-26(15-14-20-34(29,30)9)16-17-27-21-28(36-38(10,11)32(3,4)5)22-31(25(27)2)37-39(12,13)33(6,7)8/h16-17,24,28-31,35H,2,14-15,18-23H2,1,3-13H3/b26-16+,27-17+/t24-,28-,29-,30+,31+,34-/m1/s1
4.3 InChlKey
WBUHPAHBCMHESO-NZAAPPJWSA-N
4.4 Canonical SMILES
CC(CO)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
4.5 lsomeric SMILES
C[C@H](CO)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](C[C@@H](C3=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(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
