3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 97 0 1 0 0 0 0 0999 V2000
-5.3298 2.1353 0.1580 Si 0 0 0 0 0 0 0 0 0 0 0 0
9.2420 1.9330 2.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4654 0.7166 0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0049 -2.7507 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2373 -0.9499 -1.2599 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4243 -0.1283 -0.6948 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4380 -1.1753 0.0476 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7665 0.8432 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4255 0.2066 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6498 -2.3126 -1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3065 0.5791 -1.7135 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1560 -1.9267 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 -0.1417 -2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 -3.4763 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2726 -3.0669 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 1.4155 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 -0.4179 -2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0115 -1.6468 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3732 0.6349 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4104 1.5690 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2229 -2.3892 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3764 0.9056 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 -2.1095 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6500 -2.8802 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5527 -1.0210 1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7444 -0.1192 1.4863 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2566 -0.1624 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6449 0.3225 2.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8285 -1.9578 0.1178 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0257 -0.9181 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4153 3.3380 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7344 -0.8566 2.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0275 1.8020 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5759 2.9698 1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2387 4.6331 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1861 2.7029 -2.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 3.7000 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0445 -0.8243 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 -1.8214 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5826 1.8302 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4055 0.9889 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5979 0.8277 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3293 0.1335 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6653 -2.5932 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6490 -2.2674 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7024 1.3011 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5239 -0.6471 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0239 0.0018 -3.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1642 0.8528 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 -3.9316 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 -4.2596 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2380 -3.9642 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1918 -2.7807 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9734 2.2368 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0164 1.8965 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1154 -0.7694 -3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3464 -1.2747 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6359 0.0684 -3.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 -0.7859 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8017 0.1506 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8774 -0.1498 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9982 2.0500 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8929 2.3946 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2097 -3.2031 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -3.5733 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9029 -3.5175 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 0.4859 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8056 0.2559 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0126 -0.5308 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6733 -1.0197 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0151 1.0820 3.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0168 -0.5321 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3561 -0.0116 3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6607 -1.4608 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3070 -1.4469 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8913 -0.2978 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8670 1.5259 2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9208 -1.5373 2.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 -0.0450 3.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9645 1.0351 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7362 1.4691 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4525 2.7031 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6189 3.1068 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0479 3.9492 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2264 2.3681 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7414 -2.1509 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6969 5.3451 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4269 5.1415 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2043 4.4552 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 3.3939 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5899 1.7844 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1308 2.4518 -2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4927 4.3819 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4157 2.8132 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1460 4.2019 0.6199 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 33 1 0 0 0 0
1 34 1 0 0 0 0
2 22 1 0 0 0 0
2 77 1 0 0 0 0
3 26 1 0 0 0 0
4 29 1 0 0 0 0
4 86 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 38 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 14 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 46 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 15 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 19 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 21 1 0 0 0 0
18 59 1 0 0 0 0
19 20 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 22 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 23 2 0 0 0 0
21 64 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 29 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 32 2 0 0 0 0
26 30 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 30 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylidenecyclohexan-1-ol
4.2 InChl
InChI=1S/C33H58O3Si/c1-23(13-11-19-32(6,7)35)28-17-18-29-25(14-12-20-33(28,29)8)15-16-26-21-27(34)22-30(24(26)2)36-37(9,10)31(3,4)5/h15-16,23,27-30,34-35H,2,11-14,17-22H2,1,3-10H3/b25-15+,26-16-/t23-,27-,28-,29+,30+,33-/m1/s1
4.3 InChlKey
XVKFSLZSLVBIPO-VPPRDYJQSA-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)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)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
