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
6.1748 1.3529 -0.2967 Si 0 0 0 0 0 0 0 0 0 0 0 0
-7.2197 1.7497 2.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5041 0.1395 0.6451 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9768 -3.0263 3.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6150 -0.4338 -1.5960 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9210 -0.4690 -0.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5809 -0.3376 -0.4468 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5863 -1.4000 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0547 -1.3927 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4928 0.8028 -2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1871 -0.8803 -1.4992 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1654 -0.3400 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 -1.7193 -2.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 1.4618 -2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0532 0.4864 -2.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4242 -0.9409 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4278 0.0244 -2.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8490 -0.9988 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7590 0.3644 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9698 0.1772 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1984 -0.9759 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3576 1.4077 1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2144 -1.6352 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6268 -1.5577 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6497 -1.2220 0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0488 -2.4441 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5245 1.1238 2.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6634 2.6313 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4811 -2.1221 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0402 -2.1113 1.9970 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3733 2.9458 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 -3.4085 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8591 0.8465 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0505 1.7103 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2899 2.7096 1.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0019 4.0425 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9972 3.4391 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0636 0.5402 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7106 0.6358 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 -2.4265 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0595 -1.0436 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 -1.1454 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6558 -2.3872 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2146 1.5797 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7045 0.5337 -3.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0673 -1.9009 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5757 -2.6309 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1894 -1.7673 -3.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 -1.7769 -2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9251 1.9906 -3.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0979 2.2333 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1716 -0.1754 -3.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 1.0978 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2812 -1.7382 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2941 -1.2460 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7353 -0.1720 -3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4260 -0.1647 -3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3926 1.0855 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6260 -1.5064 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9075 0.6931 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9663 1.1474 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7450 -0.6522 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8340 -0.1339 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4168 -0.4107 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8742 -2.5511 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6851 -0.8852 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6619 -1.4047 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4323 0.8611 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2798 0.2984 3.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7415 1.9910 3.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7784 2.9729 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4640 2.4235 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9739 3.4801 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7741 -3.1511 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1560 -1.7960 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7943 -1.1190 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4521 2.5250 3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 -3.6617 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0017 -4.0103 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3187 1.6598 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7681 -0.0110 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5341 0.5719 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0009 1.7056 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1889 0.9756 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2690 2.6888 -2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2977 2.3959 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8861 1.9416 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3987 3.6291 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1241 4.9713 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3811 4.2884 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9973 3.7646 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 3.6614 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 2.6990 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1038 4.3601 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 -2.7172 3.7690 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 25 1 0 0 0 0
4 30 1 0 0 0 0
4 95 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 26 1 0 0 0 0
24 25 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 29 1 0 0 0 0
25 67 1 0 0 0 0
26 30 1 0 0 0 0
26 32 2 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
29 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 86 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
37 92 1 0 0 0 0
37 93 1 0 0 0 0
37 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3Z,5R)-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-2-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(22-30(34)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
LBFNORYGGFZIBM-VPPRDYJQSA-N
4.4 Canonical SMILES
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)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)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
