3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99101 0 1 0 0 0 0 0999 V2000
-3.6664 -3.4231 -0.1766 Si 0 0 0 0 0 0 0 0 0 0 0 0
-3.8478 3.1298 -0.0913 Si 0 0 0 0 0 0 0 0 0 0 0 0
8.2823 -2.6323 -0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 -2.6460 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4639 1.5149 0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9791 0.6884 0.0543 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6693 0.3668 -0.7072 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9730 -0.1563 -0.7796 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7140 -1.1552 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2083 -1.4726 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2235 2.2095 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 1.0845 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3479 -0.3845 -0.1685 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9533 0.2333 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 3.0043 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6816 2.5875 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2311 0.8480 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3835 0.4928 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9765 -1.6117 -0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 1.2221 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8362 0.6300 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 -0.8635 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 -1.2372 0.7031 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3248 0.9974 1.4479 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9547 1.3760 1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 -0.5207 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2930 -5.2623 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5411 3.4445 -1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 2.3000 2.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5864 -2.6919 -1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4229 -3.2115 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1100 3.7081 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2960 4.1792 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8851 -5.4801 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3457 -5.9152 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3315 -5.9546 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8923 4.9395 -1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8200 2.6062 -2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5004 3.0556 -2.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7527 0.7654 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1041 0.3245 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1167 -1.4989 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 -1.6697 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4850 -2.2758 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3984 -1.8302 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3958 2.5167 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1107 2.4994 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2830 -0.6245 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8350 0.5985 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 -0.8562 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0791 0.6160 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 2.8845 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1938 4.0729 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6515 2.9447 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9155 3.1568 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1544 1.2814 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2842 0.5847 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9908 1.6167 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3506 -0.5844 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1594 -1.5392 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3117 2.3012 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2804 -1.4235 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9751 -1.2701 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3584 -0.9281 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1138 1.3949 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6173 -0.9064 2.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4827 -0.7174 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6421 2.8196 3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8139 2.5543 3.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5641 -2.7191 -2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2315 -3.2434 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 -1.6513 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4562 -3.3516 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8174 -2.2198 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1029 -3.9353 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0102 3.0879 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7025 3.6568 2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4008 4.7466 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0189 4.2948 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4498 5.1863 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4553 3.7305 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6480 -6.5495 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1052 -5.0061 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -5.0807 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1219 -6.9869 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 -5.4700 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3361 -5.8182 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1036 -7.0240 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3361 -5.5447 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3499 -5.8860 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3004 5.1255 -2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0184 5.5911 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6525 5.2719 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6121 2.8695 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6258 1.5312 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2230 2.7702 -3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 3.2201 -3.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5826 3.6500 -2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 1.9975 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 27 1 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
2 5 1 0 0 0 0
2 28 1 0 0 0 0
2 32 1 0 0 0 0
2 33 1 0 0 0 0
3 19 2 0 0 0 0
4 23 1 0 0 0 0
5 24 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 40 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 15 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 16 1 0 0 0 0
15 52 1 0 0 0 0
15 53 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 20 1 0 0 0 0
18 59 1 0 0 0 0
19 60 1 0 0 0 0
20 21 2 0 0 0 0
20 61 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 26 1 0 0 0 0
23 64 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 65 1 0 0 0 0
25 29 2 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 34 1 0 0 0 0
27 35 1 0 0 0 0
27 36 1 0 0 0 0
28 37 1 0 0 0 0
28 38 1 0 0 0 0
28 39 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
37 91 1 0 0 0 0
37 92 1 0 0 0 0
37 93 1 0 0 0 0
38 94 1 0 0 0 0
38 95 1 0 0 0 0
38 96 1 0 0 0 0
39 97 1 0 0 0 0
39 98 1 0 0 0 0
39 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(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]propanal
4.2 InChl
InChI=1S/C34H60O3Si2/c1-24(23-35)29-18-19-30-26(15-14-20-34(29,30)9)16-17-27-21-28(36-38(10,11)32(3,4)5)22-31(25(27)2)37-39(12,13)33(6,7)8/h16-17,23-24,28-31H,2,14-15,18-22H2,1,3-13H3/b26-16+,27-17+/t24-,28-,29-,30+,31+,34-/m1/s1
4.3 InChlKey
CBBPZOZLUNXNDK-NZAAPPJWSA-N
4.4 Canonical SMILES
CC(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](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
