3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
110113 0 1 0 0 0 0 0999 V2000
-3.7788 3.9882 0.1665 Si 0 0 0 0 0 0 0 0 0 0 0 0
-5.6788 -2.2869 0.1629 Si 0 0 0 0 0 0 0 0 0 0 0 0
-2.9361 2.9402 -0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8880 -0.8314 -0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8093 1.0720 1.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 -2.2552 -0.1580 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6713 -1.6951 0.6485 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3102 -1.5945 0.6210 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2847 -0.2222 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7561 -0.1367 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3119 -3.7863 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0458 -1.8408 0.0114 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9757 -1.9822 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5404 -1.8207 -1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9403 -4.2435 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7612 -3.4818 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5894 -3.2581 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0078 -0.8328 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0515 -1.1226 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 -1.5391 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6208 0.1095 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1682 2.0685 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1451 -0.6782 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5477 1.0684 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6356 3.3791 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4206 3.3303 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9411 0.8149 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1362 1.5362 -0.7077 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4314 -1.1075 -1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6434 -0.3781 -1.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4417 1.1407 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9325 5.6651 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3968 -2.3962 1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5374 -2.0478 -2.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8606 3.2745 1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5412 4.2417 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4618 -3.7091 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0730 -2.5214 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5057 5.5092 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 6.2985 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7347 6.6131 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2699 -2.2875 2.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4057 -1.2493 2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1256 -3.7449 2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6875 -2.1889 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3055 -1.9931 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7411 0.4787 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5804 0.0818 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 0.3588 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5157 0.4500 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4192 -4.1213 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0779 -4.3034 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0008 -1.6571 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8154 -0.7675 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5826 -1.9539 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2748 -2.4170 -2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8215 -5.3163 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9082 -4.1245 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 -3.8107 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 -3.8332 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4850 -3.5984 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6561 -3.3031 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0942 -3.9770 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 -0.0744 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1937 -0.9048 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4700 -2.5899 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4555 0.2017 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7729 1.6446 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5392 3.8108 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4820 3.5947 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4564 3.4949 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5074 3.7290 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0569 1.1610 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7973 1.1846 -2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 1.2384 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5215 -0.5585 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4444 1.5286 -2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2995 1.5847 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5011 -2.3285 -3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6670 -2.5537 -3.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8598 3.0344 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3243 3.9814 2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4612 2.3599 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5573 4.3776 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1780 3.3904 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9979 5.1222 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2452 -3.9006 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8674 -4.6375 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5226 -3.4937 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6232 -3.4454 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6861 -2.5863 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7773 -1.6859 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5119 5.1097 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 4.8421 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 6.4788 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8281 6.4622 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2633 5.6715 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3395 7.2740 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7427 6.8120 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8274 6.2263 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2319 7.5854 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5425 -3.1030 2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7218 -1.3412 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6803 -2.3336 3.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2528 -1.2996 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9375 -0.2641 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8181 -1.2946 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9602 -3.8704 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4561 -4.6041 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5486 -3.8100 3.0989 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 28 1 0 0 0 0
4 30 1 0 0 0 0
5 24 2 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 21 2 0 0 0 0
18 65 1 0 0 0 0
19 20 1 0 0 0 0
19 64 1 0 0 0 0
20 23 2 0 0 0 0
20 66 1 0 0 0 0
21 24 1 0 0 0 0
21 67 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 68 1 0 0 0 0
23 27 1 0 0 0 0
23 29 1 0 0 0 0
25 26 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 28 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 31 1 0 0 0 0
28 75 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 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 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 79 1 0 0 0 0
34 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
38 90 1 0 0 0 0
38 91 1 0 0 0 0
38 92 1 0 0 0 0
39 93 1 0 0 0 0
39 94 1 0 0 0 0
39 95 1 0 0 0 0
40 96 1 0 0 0 0
40 97 1 0 0 0 0
40 98 1 0 0 0 0
41 99 1 0 0 0 0
41100 1 0 0 0 0
41101 1 0 0 0 0
42102 1 0 0 0 0
42103 1 0 0 0 0
42104 1 0 0 0 0
43105 1 0 0 0 0
43106 1 0 0 0 0
43107 1 0 0 0 0
44108 1 0 0 0 0
44109 1 0 0 0 0
44110 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-one
4.2 InChl
InChI=1S/C39H66O3Si2/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/h16-17,20,23,27,30,32-34,36H,2,14-15,18-19,21-22,24-26H2,1,3-13H3/b23-16+,29-17+,31-20+/t27-,32-,33-,34+,36+,39-/m1/s1
4.3 InChlKey
OOEFJWPTKXCMDU-QFTPLESQSA-N
4.4 Canonical SMILES
CC(C=CC(=O)C1CC1)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(=O)C1CC1)[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
