3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
116118 0 1 0 0 0 0 0999 V2000
-4.0422 3.9162 0.1388 Si 0 0 0 0 0 0 0 0 0 0 0 0
-5.6565 -2.4380 0.1741 Si 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 2.9010 -0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9318 -0.9499 -0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 -1.9947 -0.1313 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6558 -1.3764 0.6740 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2926 -1.3825 0.6413 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2027 0.0793 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6722 0.0947 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3934 -3.5312 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0370 -1.4644 0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9782 -1.8336 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 -1.5669 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 -4.0528 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 -3.3416 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6426 -2.8544 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9511 -0.4121 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 -1.0196 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5302 0.5560 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 -1.4965 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4440 1.6126 0.4744 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1955 -0.6816 -1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 0.8196 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8623 1.5459 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2874 1.4901 -0.7179 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4598 -1.1725 -1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7048 -0.4951 -1.4101 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5720 1.0313 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7769 2.9790 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5278 0.1806 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7872 2.6355 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2728 5.6303 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3729 -2.5675 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 -2.1234 -2.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0953 3.2108 1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8128 4.0857 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3760 -3.8050 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0358 -2.7439 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1189 6.5468 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2046 6.2581 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8415 5.5427 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0404 -3.9465 2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4332 -1.4659 2.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2545 -2.4006 2.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6916 -1.8627 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -1.7745 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6288 0.7953 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4826 0.4028 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 0.6647 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 0.5736 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5135 -3.8546 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 -4.0167 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9866 -1.2913 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 -1.7461 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 -2.1331 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 -0.5033 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 -3.9415 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 -5.1287 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7414 -3.6681 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0492 -3.7366 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5512 -3.1906 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7108 -2.8536 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1818 -3.6000 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1441 -0.4606 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2222 0.0393 -0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3414 0.6049 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4353 -2.5580 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5435 1.4488 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 1.1886 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1929 1.2090 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7770 1.7096 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3100 1.1979 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5725 -0.7194 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4501 1.4394 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 1.4116 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7412 2.9677 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2981 3.7606 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7619 3.2694 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6053 -0.0605 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9674 -0.6208 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5387 0.1706 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8461 2.5804 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8020 2.5285 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4416 3.6358 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6277 -2.5921 -3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4700 -2.4503 -3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0855 3.0188 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5922 3.9005 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6539 2.2700 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8326 4.2137 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4110 3.2082 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3099 4.9476 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1487 -3.9940 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7401 -4.7479 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4485 -3.5438 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5442 -3.6905 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6439 -2.7981 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7773 -1.9407 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1342 6.6975 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1962 6.1629 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6608 7.5414 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1996 6.3739 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6001 5.6533 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7503 7.2554 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8319 5.1500 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 4.9002 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3750 6.5347 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8669 -4.1145 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3324 -4.7753 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4624 -4.0236 3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8454 -1.5227 3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0098 -0.4613 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2755 -1.5594 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4907 -3.1830 2.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7494 -1.4311 2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6646 -2.4581 3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 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 4 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 25 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 45 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
10 14 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 53 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 15 1 0 0 0 0
14 57 1 0 0 0 0
14 58 1 0 0 0 0
15 59 1 0 0 0 0
15 60 1 0 0 0 0
16 61 1 0 0 0 0
16 62 1 0 0 0 0
16 63 1 0 0 0 0
17 19 2 0 0 0 0
17 64 1 0 0 0 0
18 20 1 0 0 0 0
18 65 1 0 0 0 0
19 21 1 0 0 0 0
19 66 1 0 0 0 0
20 22 2 0 0 0 0
20 67 1 0 0 0 0
21 24 1 0 0 0 0
21 29 1 0 0 0 0
21 68 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
24 71 1 0 0 0 0
25 28 1 0 0 0 0
25 72 1 0 0 0 0
26 27 1 0 0 0 0
26 34 2 0 0 0 0
27 28 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
29 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
30 81 1 0 0 0 0
31 82 1 0 0 0 0
31 83 1 0 0 0 0
31 84 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 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
40102 1 0 0 0 0
40103 1 0 0 0 0
40104 1 0 0 0 0
41105 1 0 0 0 0
41106 1 0 0 0 0
41107 1 0 0 0 0
42108 1 0 0 0 0
42109 1 0 0 0 0
42110 1 0 0 0 0
43111 1 0 0 0 0
43112 1 0 0 0 0
43113 1 0 0 0 0
44114 1 0 0 0 0
44115 1 0 0 0 0
44116 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3E,5R)-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]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
4.2 InChl
InChI=1S/C40H72O2Si2/c1-28(2)29(3)19-20-30(4)35-23-24-36-32(18-17-25-40(35,36)12)21-22-33-26-34(41-43(13,14)38(6,7)8)27-37(31(33)5)42-44(15,16)39(9,10)11/h19-22,28-30,34-37H,5,17-18,23-27H2,1-4,6-16H3/b20-19+,32-21+,33-22+/t29-,30+,34+,35+,36-,37-,40+/m0/s1
4.3 InChlKey
UHCDRCBBCZLXBO-BTKCQVIHSA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)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](/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](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
