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
3.7506 -3.9603 0.0530 Si 0 0 0 0 0 0 0 0 0 0 0 0
5.6179 2.3209 0.2587 Si 0 0 0 0 0 0 0 0 0 0 0 0
-9.9115 -0.9372 -0.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 -2.8872 -0.9257 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8374 0.8694 -0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5316 2.2554 -0.1688 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7344 1.6649 0.6070 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3723 1.5765 0.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3426 0.1867 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8123 0.1135 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3776 3.7840 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1024 1.8225 -0.0412 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0338 1.9880 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5795 1.8674 -1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 4.2639 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8264 3.4885 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6561 3.2300 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0642 0.7931 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0999 1.1465 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6695 -0.1355 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2136 -2.5855 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6227 -1.1639 0.2898 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1750 1.5848 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2543 -3.2786 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6999 -3.6897 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 0.7425 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9138 -0.7528 -1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1054 -1.4864 -0.7555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4010 1.1943 -1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6105 0.4552 -1.3827 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4168 -1.0639 -1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 -5.6435 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3155 2.3814 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5130 2.1635 -2.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5212 -4.1870 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8084 -3.2982 1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0250 2.5995 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3961 3.7429 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8377 -6.2353 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7083 -6.6143 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4778 -5.5116 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3276 1.2329 2.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1771 2.2355 3.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0348 3.7273 2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7644 2.1289 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 1.9429 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7890 -0.4955 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6461 -0.1485 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3482 -0.4070 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 -0.4434 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 4.0856 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1405 4.3155 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0441 1.6716 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 0.8173 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 2.0205 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3107 2.4777 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8917 5.3306 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9601 4.1791 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 3.7862 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0747 3.8590 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5654 3.5396 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7200 3.2771 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1575 3.9708 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2666 0.8234 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3476 0.0960 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4728 -0.1649 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1314 -2.8091 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7475 -1.0135 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4210 2.6380 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9003 -2.7457 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5287 -3.9527 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9443 -4.6402 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3139 -3.4327 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 -1.1191 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7841 -1.0924 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1254 -1.2200 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4950 0.6588 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4334 -1.4208 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2709 -1.5188 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8386 -1.0614 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4800 2.4613 -3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6448 2.6771 -3.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5506 -4.2906 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1506 -3.3406 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9772 -5.0786 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8022 -3.0742 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2679 -4.0231 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4040 -2.3815 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5681 3.5198 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6495 2.6930 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7332 1.7664 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7920 4.6605 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4520 3.5075 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1907 3.9651 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 -6.3809 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2673 -5.5908 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3433 -7.2141 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7218 -6.7970 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7871 -6.2576 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 -7.5909 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 -5.1425 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8656 -4.8296 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9715 -6.4844 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1823 1.3082 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8659 0.2494 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7280 1.2496 3.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4465 3.0499 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5755 2.2530 4.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6349 1.2896 2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4460 3.7639 3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3622 4.5863 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8767 3.8779 1.5591 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,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-HIHCHGLSSA-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(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
