3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 96 0 1 0 0 0 0 0999 V2000
6.6554 0.4645 0.1448 Si 0 0 0 0 0 0 0 0 0 0 0 0
5.7077 -0.9155 0.1993 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 1.3371 -0.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6191 1.1788 0.3469 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2828 0.8233 0.3809 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3846 -0.1766 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8771 -0.4705 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0617 2.7956 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9833 1.2708 -0.3213 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0731 0.8737 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 0.4823 -1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6607 2.9219 -1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4440 2.2657 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3696 2.7315 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0336 0.5970 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8924 -0.1752 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7651 -0.4510 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1887 -0.0791 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8158 -1.1283 0.9716 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0099 -1.1295 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3818 -0.9835 -1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2199 -1.0512 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 -1.6578 -0.9970 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6676 -2.4762 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3649 -2.5717 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1061 -3.0958 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7347 -3.1723 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2895 0.9251 1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6691 0.3953 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2867 -1.7638 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5060 -3.0750 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1308 0.2353 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6337 1.9081 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1375 -0.2275 2.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1042 1.2001 2.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1661 2.1945 1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5626 1.9462 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2152 1.5119 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9267 -1.0058 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6903 -0.1272 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4451 -0.7302 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7166 -1.3222 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 3.4392 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 3.1902 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9802 0.7670 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9155 -0.5211 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 0.9581 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 0.3506 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6634 2.4751 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4256 3.9840 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6029 2.8821 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 2.3485 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2089 3.3547 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8145 3.1630 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 2.8122 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1965 1.0018 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5648 -1.1087 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6064 -0.8556 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 0.8718 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8687 -0.6253 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6034 0.0590 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3463 -1.4826 -2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1808 -1.5524 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3991 -1.7200 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4140 -3.1732 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9865 -3.0551 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3325 -2.6037 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0973 -3.7137 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8575 -3.5166 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 -2.7053 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -4.2263 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6748 0.4243 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0044 0.9131 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6891 0.9627 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1005 -2.8405 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2815 -1.6358 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3157 -1.3658 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7554 -2.6166 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 -4.0817 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7773 1.1171 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8017 0.0829 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7261 -0.6312 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5583 1.8857 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0919 2.8653 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6262 1.8901 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4985 0.0249 3.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5598 -1.1559 2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0198 -0.4405 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4863 2.0381 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4511 0.3247 2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4634 1.4554 3.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0444 2.0543 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6135 3.0646 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5421 2.4622 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 28 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 37 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
8 12 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 45 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 13 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
15 17 2 0 0 0 0
15 56 1 0 0 0 0
16 18 1 0 0 0 0
16 57 1 0 0 0 0
17 19 1 0 0 0 0
17 58 1 0 0 0 0
18 20 2 0 0 0 0
18 59 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
19 60 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 63 1 0 0 0 0
23 26 1 0 0 0 0
23 64 1 0 0 0 0
24 27 1 0 0 0 0
24 31 2 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 34 1 0 0 0 0
28 35 1 0 0 0 0
28 36 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 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 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
34 86 1 0 0 0 0
34 87 1 0 0 0 0
34 88 1 0 0 0 0
35 89 1 0 0 0 0
35 90 1 0 0 0 0
35 91 1 0 0 0 0
36 92 1 0 0 0 0
36 93 1 0 0 0 0
36 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
4.2 InChl
InChI=1S/C34H58OSi/c1-24(2)25(3)14-15-27(5)31-20-21-32-28(13-12-22-34(31,32)9)17-18-29-23-30(19-16-26(29)4)35-36(10,11)33(6,7)8/h14-15,17-18,24-25,27,30-32H,4,12-13,16,19-23H2,1-3,5-11H3/b15-14+,28-17+,29-18-/t25-,27+,30-,31+,32-,34+/m0/s1
4.3 InChlKey
SPHUIJWPZSWHEE-IYBFNROZSA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O[Si](C)(C)C(C)(C)C)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=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
