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
-6.4567 1.9565 0.3654 Si 0 0 0 0 0 0 0 0 0 0 0 0
-3.4210 -3.4897 -0.0707 Si 0 0 0 0 0 0 0 0 0 0 0 0
10.9873 -0.9432 -1.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9259 0.9587 -0.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8038 -1.9941 -0.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3777 1.1296 1.0385 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7258 0.4540 0.6792 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6449 0.9734 -0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3184 -0.7812 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 -0.4810 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 2.6291 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6439 0.1088 1.8428 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2378 1.5084 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6680 0.3880 2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4261 3.5138 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0851 2.8056 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9346 -0.6094 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9506 1.3534 2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 0.9194 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7940 0.1593 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0195 -0.6646 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1546 1.4583 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9236 -0.0204 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2124 0.8692 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6041 1.4387 -1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1142 -0.3810 -2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6240 0.3859 -0.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1442 -1.4326 -1.7682 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1886 0.1988 -2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5571 1.2879 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5596 -0.8492 -1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3317 2.1069 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 -0.5733 -3.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3924 -4.2904 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7343 3.6825 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9097 1.3101 2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4008 -4.6332 -1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1983 -3.3498 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8163 2.7105 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9784 0.7153 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7935 3.0226 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9399 -4.4960 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 -3.3918 2.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9887 -5.6638 1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2551 1.1396 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1665 1.5925 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2783 -1.6931 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0329 -0.9580 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1882 -1.1705 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8879 -0.6175 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4738 3.0344 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4343 2.7760 2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1361 -0.6020 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 -0.6887 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 0.5149 3.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 0.7591 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 3.8692 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2709 4.4116 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4537 3.5160 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6119 2.6093 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6725 -1.5862 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5427 -0.8287 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1013 1.6787 3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7470 1.1306 3.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3062 2.1861 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3669 -0.0291 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1130 1.1107 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2043 0.3844 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6901 -1.6468 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6248 -0.8839 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3313 2.3731 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9022 1.8669 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 2.2750 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4000 0.0499 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1204 -2.2023 -2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8827 0.5192 -3.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4043 0.9572 -2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7351 -0.7346 -2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8108 2.0712 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2850 1.6605 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1094 1.1322 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3200 -1.5662 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8629 -0.5498 -2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5744 -0.5435 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 -1.5099 -3.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5111 0.1948 -3.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7269 3.9623 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3165 4.4307 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7125 3.7384 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2564 0.2840 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 1.3184 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3029 1.9316 2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4012 -4.6794 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 -5.6472 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0994 -4.2823 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3241 -2.4605 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4910 -4.2212 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8987 -3.2905 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4178 3.7187 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5227 2.0924 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9100 2.7897 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7013 0.2540 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6885 0.0235 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0724 0.7901 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5047 2.6323 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4010 4.0414 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8874 3.1074 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3257 -4.9399 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4659 -3.5486 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8848 -5.1692 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7719 -3.8466 3.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 -2.4051 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3813 -3.2353 2.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0022 -5.5843 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3774 -6.1427 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0186 -6.3561 0.8166 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 34 1 0 0 0 0
2 37 1 0 0 0 0
2 38 1 0 0 0 0
3 23 1 0 0 0 0
3 84 1 0 0 0 0
4 27 1 0 0 0 0
5 28 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 20 1 0 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
18 63 1 0 0 0 0
18 64 1 0 0 0 0
18 65 1 0 0 0 0
19 22 1 0 0 0 0
19 66 1 0 0 0 0
20 21 1 0 0 0 0
20 67 1 0 0 0 0
20 68 1 0 0 0 0
21 23 1 0 0 0 0
21 69 1 0 0 0 0
21 70 1 0 0 0 0
22 24 2 0 0 0 0
22 71 1 0 0 0 0
23 29 1 0 0 0 0
23 30 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 72 1 0 0 0 0
25 73 1 0 0 0 0
26 28 1 0 0 0 0
26 33 2 0 0 0 0
27 31 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 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
32 39 1 0 0 0 0
32 40 1 0 0 0 0
32 41 1 0 0 0 0
33 85 1 0 0 0 0
33 86 1 0 0 0 0
34 42 1 0 0 0 0
34 43 1 0 0 0 0
34 44 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
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-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]-2-methylheptan-2-ol
4.2 InChl
InChI=1S/C39H72O3Si2/c1-28(18-16-24-38(9,10)40)33-22-23-34-30(19-17-25-39(33,34)11)20-21-31-26-32(41-43(12,13)36(3,4)5)27-35(29(31)2)42-44(14,15)37(6,7)8/h20-21,28,32-35,40H,2,16-19,22-27H2,1,3-15H3/b30-20+,31-21-/t28-,32-,33-,34+,35+,39-/m1/s1
4.3 InChlKey
HAYVDHBKYABBBI-WTAUTOEKSA-N
4.4 Canonical SMILES
CC(CCCC(C)(C)O)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)O)[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
