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
-4.8026 3.8910 0.2395 Si 0 0 0 0 0 0 0 0 0 0 0 0
-6.0333 -2.5484 0.1864 Si 0 0 0 0 0 0 0 0 0 0 0 0
-3.8922 2.9527 -0.8094 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4088 -1.0142 -0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1933 1.4645 0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5224 0.3032 -1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0632 -1.8057 -0.1480 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2057 -0.9944 0.5150 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8449 -1.0053 0.3759 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7711 0.4763 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 0.4559 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 -3.2730 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6135 -1.2596 0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5448 -1.5429 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1825 -1.7868 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5368 -3.7359 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 -3.0551 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6817 -0.4177 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9503 -2.7487 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4810 -0.7783 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9843 -0.2695 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7203 -1.3182 -1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0170 0.5916 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7476 -0.5533 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6991 0.9518 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0009 -1.1079 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9392 1.5336 -0.7026 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3067 0.7570 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2623 -0.5182 -1.3867 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2210 1.0131 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1336 5.6461 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0429 -2.0404 -2.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6716 -2.7579 1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7445 3.1466 1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6031 3.9662 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6827 -3.8309 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4400 -2.9105 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9960 6.4903 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1587 6.3068 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6781 5.6329 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2473 -4.1785 2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7858 -1.7272 2.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5243 -2.5462 2.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4801 1.6760 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3390 2.4694 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 -1.2046 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 -1.1368 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2462 0.9515 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0352 1.0651 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7454 1.1267 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 0.7982 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3822 -3.9558 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5559 -3.4303 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6657 -0.9985 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2891 -0.7725 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0453 -2.3607 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3060 -2.2269 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3240 -3.5343 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4717 -4.8242 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 -3.4092 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5564 -3.3979 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3042 0.5932 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8941 -0.8536 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4150 -3.3713 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0095 -2.9309 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7695 -3.1122 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3392 0.2901 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4228 -1.2529 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7648 0.1799 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8276 -2.3953 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2564 0.1290 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6023 1.5900 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8365 1.3815 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6335 1.3496 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9024 1.2182 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1395 -0.7810 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1012 1.3566 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3023 1.4135 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9864 -2.4152 -3.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 -2.4458 -3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2539 3.7902 2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7111 3.0079 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2449 2.1736 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6734 4.1159 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1373 3.0489 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1323 4.7868 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 -3.5241 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9721 -4.8023 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4881 -3.9849 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0863 -2.9193 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8827 -3.8902 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2259 -2.1546 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0328 6.5875 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0099 6.0808 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5954 7.5090 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1757 6.3719 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5470 5.7544 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7633 7.3286 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0188 5.0438 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2704 6.6503 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6046 5.2197 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6238 -4.3024 3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4962 -4.9606 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0894 -4.3812 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1535 -1.8305 3.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4282 -0.6966 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6481 -1.8565 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8899 -2.6502 3.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0819 -1.5462 2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7191 -3.2791 2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3652 2.2309 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9513 0.7083 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8719 3.4329 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4481 1.9354 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3324 2.6495 0.6031 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 27 1 0 0 0 0
4 29 1 0 0 0 0
5 28 1 0 0 0 0
5 44 1 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 15 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 11 1 0 0 0 0
9 14 1 0 0 0 0
9 47 1 0 0 0 0
10 11 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
11 50 1 0 0 0 0
11 51 1 0 0 0 0
12 16 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 54 1 0 0 0 0
14 17 1 0 0 0 0
14 20 2 0 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
15 57 1 0 0 0 0
16 17 1 0 0 0 0
16 58 1 0 0 0 0
16 59 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
18 21 1 0 0 0 0
18 62 1 0 0 0 0
18 63 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
19 66 1 0 0 0 0
20 22 1 0 0 0 0
20 67 1 0 0 0 0
21 23 1 0 0 0 0
21 68 1 0 0 0 0
21 69 1 0 0 0 0
22 24 2 0 0 0 0
22 70 1 0 0 0 0
23 28 1 0 0 0 0
23 71 1 0 0 0 0
23 72 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 73 1 0 0 0 0
25 74 1 0 0 0 0
26 29 1 0 0 0 0
26 32 2 0 0 0 0
27 30 1 0 0 0 0
27 75 1 0 0 0 0
29 30 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 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 79 1 0 0 0 0
32 80 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 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
37 90 1 0 0 0 0
37 91 1 0 0 0 0
37 92 1 0 0 0 0
38 93 1 0 0 0 0
38 94 1 0 0 0 0
38 95 1 0 0 0 0
39 96 1 0 0 0 0
39 97 1 0 0 0 0
39 98 1 0 0 0 0
40 99 1 0 0 0 0
40100 1 0 0 0 0
40101 1 0 0 0 0
41102 1 0 0 0 0
41103 1 0 0 0 0
41104 1 0 0 0 0
42105 1 0 0 0 0
42106 1 0 0 0 0
42107 1 0 0 0 0
43108 1 0 0 0 0
43109 1 0 0 0 0
43110 1 0 0 0 0
44 45 1 0 0 0 0
44111 1 0 0 0 0
44112 1 0 0 0 0
45113 1 0 0 0 0
45114 1 0 0 0 0
45115 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (5R)-5-[(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]hexanoate
4.2 InChl
InChI=1S/C39H70O4Si2/c1-15-41-36(40)20-16-18-28(2)33-23-24-34-30(19-17-25-39(33,34)10)21-22-31-26-32(42-44(11,12)37(4,5)6)27-35(29(31)3)43-45(13,14)38(7,8)9/h21-22,28,32-35H,3,15-20,23-27H2,1-2,4-14H3/b30-21+,31-22+/t28-,32-,33-,34+,35+,39-/m1/s1
4.3 InChlKey
GDQYJABERVWRRO-WSNYFFJGSA-N
4.4 Canonical SMILES
CCOC(=O)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
CCOC(=O)CCC[C@@H](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
