3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
115117 0 1 0 0 0 0 0999 V2000
4.5112 3.6978 -0.2586 Si 0 0 0 0 0 0 0 0 0 0 0 0
5.2643 -2.8141 -0.1562 Si 0 0 0 0 0 0 0 0 0 0 0 0
3.5328 2.8369 0.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 -1.2364 0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7532 -1.4015 0.1564 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8323 -0.5131 -0.5140 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4787 -0.6964 -0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2910 0.9229 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7717 0.7918 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7720 -2.8747 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2563 -0.6703 -0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2224 -1.3244 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8728 -1.3630 1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3718 -3.4441 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2482 -2.8384 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2627 0.2411 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6996 -2.1325 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.6346 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5836 0.4198 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6110 1.2718 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0520 -1.2605 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9369 1.5477 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 -0.5705 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1950 0.9337 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3409 -1.2121 1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 1.4174 0.6991 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6429 -0.7212 1.4005 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7145 0.8088 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8733 2.4507 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6382 0.2224 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9735 5.4966 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3128 -2.1379 2.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8875 -3.0831 -1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3116 3.6442 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4006 2.9469 -1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6390 -3.2701 1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8225 -3.9916 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 6.1639 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8968 6.2678 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5214 5.5868 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0751 -2.1395 -2.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7602 -2.7951 -2.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3573 -4.5437 -2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 -0.7311 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4315 -0.8393 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5116 1.5233 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7305 1.4374 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 1.4191 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4991 1.1218 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3626 -2.9956 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2285 -3.5208 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2922 -0.3979 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9048 -0.3408 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 -1.8631 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7759 -1.8693 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1432 -3.2657 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3869 -4.5334 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3124 -3.2654 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3726 -3.1655 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8354 1.2394 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4592 -0.1585 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7657 -2.2484 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5480 -2.5124 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2042 -2.7869 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 0.4408 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3821 0.8849 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0224 -0.5601 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8253 0.7906 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1459 2.2370 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0797 -2.3420 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7132 2.0514 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3670 1.4219 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1576 1.3427 2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4168 1.0978 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4977 -1.0433 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8237 1.2096 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 1.0826 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1477 1.9886 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7938 2.6542 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3924 3.4106 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7828 -0.3775 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6240 0.4031 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0720 -0.3726 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 -2.5784 3.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 -2.4724 3.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3915 3.7964 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7772 2.6882 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9005 4.4198 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3602 2.8824 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 3.5460 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8280 1.9396 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2842 -3.2451 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0085 -4.2812 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4786 -2.5748 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9174 -3.6204 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 -4.1230 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0399 -4.9846 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0640 6.1569 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3937 5.6634 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 7.2117 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9375 6.2909 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8817 5.8509 -2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5724 7.3126 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4190 5.1727 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8199 5.0526 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1899 6.6311 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4354 -2.2772 -3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7941 -1.0845 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9245 -2.3270 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1184 -2.9334 -3.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3926 -1.7646 -2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 -3.4656 -2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1813 -4.8028 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5504 -5.2672 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7249 -4.7026 -3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 31 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
2 4 1 0 0 0 0
2 33 1 0 0 0 0
2 36 1 0 0 0 0
2 37 1 0 0 0 0
3 26 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 44 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 9 1 0 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 14 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 52 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 53 1 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
14 15 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 58 1 0 0 0 0
15 59 1 0 0 0 0
16 19 1 0 0 0 0
16 60 1 0 0 0 0
16 61 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
17 64 1 0 0 0 0
18 21 1 0 0 0 0
18 65 1 0 0 0 0
19 20 1 0 0 0 0
19 66 1 0 0 0 0
19 67 1 0 0 0 0
20 22 1 0 0 0 0
20 68 1 0 0 0 0
20 69 1 0 0 0 0
21 23 2 0 0 0 0
21 70 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
22 71 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 72 1 0 0 0 0
24 73 1 0 0 0 0
25 27 1 0 0 0 0
25 32 2 0 0 0 0
26 28 1 0 0 0 0
26 74 1 0 0 0 0
27 28 1 0 0 0 0
27 75 1 0 0 0 0
28 76 1 0 0 0 0
28 77 1 0 0 0 0
29 78 1 0 0 0 0
29 79 1 0 0 0 0
29 80 1 0 0 0 0
30 81 1 0 0 0 0
30 82 1 0 0 0 0
30 83 1 0 0 0 0
31 38 1 0 0 0 0
31 39 1 0 0 0 0
31 40 1 0 0 0 0
32 84 1 0 0 0 0
32 85 1 0 0 0 0
33 41 1 0 0 0 0
33 42 1 0 0 0 0
33 43 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
37 95 1 0 0 0 0
37 96 1 0 0 0 0
37 97 1 0 0 0 0
38 98 1 0 0 0 0
38 99 1 0 0 0 0
38100 1 0 0 0 0
39101 1 0 0 0 0
39102 1 0 0 0 0
39103 1 0 0 0 0
40104 1 0 0 0 0
40105 1 0 0 0 0
40106 1 0 0 0 0
41107 1 0 0 0 0
41108 1 0 0 0 0
41109 1 0 0 0 0
42110 1 0 0 0 0
42111 1 0 0 0 0
42112 1 0 0 0 0
43113 1 0 0 0 0
43114 1 0 0 0 0
43115 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)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-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/C39H72O2Si2/c1-28(2)18-16-19-29(3)34-23-24-35-31(20-17-25-39(34,35)11)21-22-32-26-33(40-42(12,13)37(5,6)7)27-36(30(32)4)41-43(14,15)38(8,9)10/h21-22,28-29,33-36H,4,16-20,23-27H2,1-3,5-15H3/b31-21+,32-22+/t29-,33-,34-,35+,36+,39-/m1/s1
4.3 InChlKey
YYGPOUVOBLNWHS-YCDCPRPKSA-N
4.4 Canonical SMILES
CC(C)CCCC(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](CCCC(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
