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
-4.3153 2.5046 0.3658 Si 0 0 0 0 0 0 0 0 0 0 0 0
-5.1855 1.3418 -0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 -2.1160 0.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3926 -1.1783 0.8364 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0787 -1.6083 1.0524 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6903 0.1962 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1766 -0.0875 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5155 -3.6089 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7129 -1.1214 0.0817 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1651 -2.3726 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1598 -1.9328 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 -4.4398 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 -3.8640 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5875 -2.3292 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4502 0.1560 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2961 -1.8267 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7765 1.0808 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4686 -2.5983 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5127 2.3625 -0.1893 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6017 -2.0521 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7525 -0.5621 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8652 2.4465 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0366 -0.0299 -0.1183 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7860 -2.8393 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5834 3.5391 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2564 -0.8174 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0849 -2.3146 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0794 4.2104 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7937 1.2732 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6044 3.7592 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 -3.9315 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2310 2.1077 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5526 2.5713 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5311 4.2132 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0941 4.6082 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 5.2599 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5956 -1.4844 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2429 -1.8201 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9161 0.8519 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 0.7231 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 0.4281 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7403 0.2740 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7740 -3.7331 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3372 -4.0338 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5485 -1.1369 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1698 -0.8798 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9719 -2.4360 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 -2.3581 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1168 -4.5144 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 -5.4644 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 -4.0280 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8452 -4.4850 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6413 -2.5039 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2299 -3.2398 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6137 -2.1795 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7295 0.3159 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 -0.7561 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5011 0.9217 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4686 -3.6719 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7235 2.3961 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7681 -0.3438 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9195 0.0076 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6681 2.4152 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9901 -0.1555 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4331 3.6474 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9866 4.4810 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5994 3.4026 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1584 -0.4498 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4175 -0.6315 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9449 -2.8474 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1011 -2.5039 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7527 1.3743 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3614 0.3164 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9966 1.2252 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0538 4.6241 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5877 3.7706 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7555 3.8929 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 -4.2972 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6431 -4.4870 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7084 2.8951 2.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6862 1.1741 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2346 2.0008 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 1.8117 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 3.5376 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 2.4162 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9912 5.1998 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1603 3.4879 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5791 3.9768 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0832 4.6594 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 3.8995 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5498 5.5966 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2383 5.0496 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2283 5.3391 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7098 6.2551 0.8266 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,3E)-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-HJAIBIIWSA-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
