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
-4.0413 3.9236 0.1383 Si 0 0 0 0 0 0 0 0 0 0 0 0
-5.6719 -2.4265 0.1990 Si 0 0 0 0 0 0 0 0 0 0 0 0
7.8106 2.8654 0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1585 2.9034 -0.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9448 -0.9409 -0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4703 -2.0078 -0.1614 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6454 -1.3899 0.6350 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2820 -1.3903 0.6166 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1973 0.0676 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6659 0.0863 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3735 -3.5437 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0223 -1.4827 -0.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9630 -1.8396 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5119 -1.5845 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 -4.0635 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8126 -3.3472 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6268 -2.8733 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -0.4301 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 -1.0244 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5170 0.5361 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7967 1.6265 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4276 1.5876 0.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2527 -1.4994 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8617 0.7070 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9429 2.1803 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2163 -0.6831 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 0.8179 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 1.4933 -0.7165 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4850 -1.1717 -1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7250 -0.4897 -1.3953 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5883 1.0362 -1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2669 5.6359 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3779 -2.5505 1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5546 -2.1243 -2.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0858 3.2229 1.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8151 4.0962 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3962 -3.7974 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0597 -2.7316 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8325 5.5461 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 6.2599 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1051 6.5570 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2525 -2.3843 2.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4339 -1.4456 2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0477 -3.9272 2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6864 -1.8737 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 -1.7793 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6207 0.7808 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4836 0.3930 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 0.5692 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3971 0.6540 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4989 -3.8642 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1586 -4.0329 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9653 -1.3113 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7415 -0.5217 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 -1.7628 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2688 -2.1541 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9484 -5.1386 -0.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9793 -3.9558 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7270 -3.6706 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0720 -3.7411 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5414 -3.2080 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6934 -2.8751 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1601 -3.6189 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1422 -0.4781 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 0.0341 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3181 0.5866 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7811 1.8274 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5167 1.4442 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -2.5605 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6260 0.0533 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5590 0.2874 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6951 2.7507 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7619 2.5156 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2050 1.2063 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 1.1840 -2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3151 1.2039 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5972 -0.7132 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6115 1.4142 -2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4622 1.4478 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7064 3.0242 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5071 -2.4495 -3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6650 -2.5964 -3.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0743 3.0292 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5767 3.9157 2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6467 2.2837 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8412 4.2213 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 3.2210 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3072 4.9606 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 -4.7385 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 -3.5376 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1759 -3.9892 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6744 -2.7892 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7989 -1.9265 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5692 -3.6765 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 5.1560 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1910 4.9004 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3632 6.5370 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2030 6.3772 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 5.6517 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 7.2561 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1222 6.7093 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1772 6.1760 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 7.5506 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6566 -2.4386 4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4914 -3.1689 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7455 -1.4164 2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2808 -1.5383 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0086 -0.4425 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8399 -1.4993 3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4637 -4.0010 3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8790 -4.0946 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3427 -4.7581 2.0332 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,1R,4R)-4-[(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]-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-VWACUKSJSA-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
