3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
112115 0 1 0 0 0 0 0999 V2000
-6.5328 1.1682 0.4991 Si 0 0 0 0 0 0 0 0 0 0 0 0
-2.3599 -3.4752 0.1936 Si 0 0 0 0 0 0 0 0 0 0 0 0
9.3932 -1.1465 1.3586 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8696 0.2098 -0.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1335 -1.9229 -0.3906 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 2.2558 0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6473 2.0469 0.0750 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4860 2.2119 -0.8676 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5560 0.9635 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1011 0.9770 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8974 3.6295 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6420 1.6957 1.1721 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9988 2.4034 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7086 1.1289 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 3.9084 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6325 3.7024 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0637 2.9474 1.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8568 1.0187 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0709 1.5444 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2452 -0.2258 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1557 -2.1927 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4525 -0.9005 0.3110 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3464 1.7728 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7076 -2.1860 -1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0757 -2.6959 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 0.9128 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7505 1.1638 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4691 -0.0479 -0.7060 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9424 -0.3445 -2.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6774 -1.5659 -1.6622 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1820 -1.3120 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3878 0.8934 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0870 -3.9022 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0828 -0.4135 -3.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2439 2.9857 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7417 0.8113 2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1760 -4.7122 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0779 -3.6852 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6833 -0.5864 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0860 1.2529 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9708 1.7802 1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1938 -2.9156 2.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3245 -5.3355 2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3385 -3.8186 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9912 2.9638 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8378 3.0711 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7766 -0.0445 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2504 1.1798 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 1.0340 -2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5990 0.0515 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3620 4.4270 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3176 3.6943 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2016 1.0004 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0285 0.1361 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6186 1.0921 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1017 1.2802 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2381 4.9389 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9490 3.2620 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9045 4.5213 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4238 3.8476 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3340 3.7725 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9369 2.7386 2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2790 3.2899 2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4392 1.5900 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4359 0.6197 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6676 -0.7973 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7115 -2.9337 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9528 -0.2143 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 2.6710 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6435 -1.2377 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9603 -2.9114 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2466 -3.7639 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9280 -2.0897 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8805 2.0411 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2024 1.4271 -2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1066 -0.2339 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5287 -2.3764 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6126 -1.1786 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7346 -2.1513 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9812 -1.7539 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8681 -1.3626 -3.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6038 0.4601 -3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3706 3.1658 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9457 3.6292 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2395 3.3031 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8318 -0.2488 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6789 1.0714 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2130 1.3975 2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2170 -5.7398 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2241 -4.5716 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9858 -4.5956 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1222 -4.5444 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8270 -3.8585 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3635 -2.7952 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2448 -0.8879 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2954 -1.2632 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7637 -0.7605 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9422 2.3063 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7154 0.6433 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1671 1.0829 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5355 1.5527 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8303 2.8493 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0521 1.6175 1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4511 -3.1519 3.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0165 -1.8799 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1801 -2.9535 3.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2997 -5.4498 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2502 -6.0888 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5694 -5.5950 2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0895 -4.0421 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 -2.8177 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4898 -4.5354 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 32 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
2 5 1 0 0 0 0
2 33 1 0 0 0 0
2 37 1 0 0 0 0
2 38 1 0 0 0 0
3 22 1 0 0 0 0
3 80 1 0 0 0 0
4 28 1 0 0 0 0
5 30 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 45 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
11 15 1 0 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 53 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
14 56 1 0 0 0 0
15 16 1 0 0 0 0
15 57 1 0 0 0 0
15 58 1 0 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
18 20 2 0 0 0 0
18 64 1 0 0 0 0
19 23 1 0 0 0 0
19 65 1 0 0 0 0
20 22 1 0 0 0 0
20 66 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 67 1 0 0 0 0
22 68 1 0 0 0 0
23 26 2 0 0 0 0
23 69 1 0 0 0 0
24 25 1 0 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
25 72 1 0 0 0 0
25 73 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
28 31 1 0 0 0 0
28 76 1 0 0 0 0
29 30 1 0 0 0 0
29 34 2 0 0 0 0
30 31 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 39 1 0 0 0 0
32 40 1 0 0 0 0
32 41 1 0 0 0 0
33 42 1 0 0 0 0
33 43 1 0 0 0 0
33 44 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
37 89 1 0 0 0 0
37 90 1 0 0 0 0
37 91 1 0 0 0 0
38 92 1 0 0 0 0
38 93 1 0 0 0 0
38 94 1 0 0 0 0
39 95 1 0 0 0 0
39 96 1 0 0 0 0
39 97 1 0 0 0 0
40 98 1 0 0 0 0
40 99 1 0 0 0 0
40100 1 0 0 0 0
41101 1 0 0 0 0
41102 1 0 0 0 0
41103 1 0 0 0 0
42104 1 0 0 0 0
42105 1 0 0 0 0
42106 1 0 0 0 0
43107 1 0 0 0 0
43108 1 0 0 0 0
43109 1 0 0 0 0
44110 1 0 0 0 0
44111 1 0 0 0 0
44112 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,1S,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-1-cyclopropylpent-2-en-1-ol
4.2 InChl
InChI=1S/C39H68O3Si2/c1-27(16-23-35(40)30-18-19-30)33-21-22-34-29(15-14-24-39(33,34)9)17-20-31-25-32(41-43(10,11)37(3,4)5)26-36(28(31)2)42-44(12,13)38(6,7)8/h16-17,20,23,27,30,32-36,40H,2,14-15,18-19,21-22,24-26H2,1,3-13H3/b23-16+,29-17+,31-20-/t27-,32-,33-,34+,35-,36+,39-/m1/s1
4.3 InChlKey
DIMYHZDULFSWLS-OABMYDGKSA-N
4.4 Canonical SMILES
CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=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](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=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
