3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 79 0 1 0 0 0 0 0999 V2000
-3.9257 1.6946 0.2443 Si 0 0 0 0 0 0 0 0 0 0 0 0
5.9161 3.7124 -1.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3673 0.2144 -0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8863 -0.3371 0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5939 -0.1940 0.8686 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5967 0.9801 0.4239 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1441 1.2394 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 2.0275 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6218 -1.6160 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6845 -1.3780 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7773 1.4002 -0.4399 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6195 -0.3995 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 -2.8608 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3539 -2.6906 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0259 0.5984 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 -1.3149 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0047 2.8918 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4254 -2.4765 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 -2.4140 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3708 -1.0993 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7310 -0.9711 0.0618 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5431 -3.5946 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 -2.1815 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2486 2.9960 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9183 -3.4867 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3290 2.2866 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6283 1.5684 2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8192 4.3468 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4663 3.1872 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5844 2.5604 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1512 -4.6895 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 -0.2073 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9416 0.8925 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5193 1.6405 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 1.3141 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4125 2.6193 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 2.7236 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 -1.5165 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5184 -1.7940 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5687 1.2635 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5367 -0.6387 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 -1.1704 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2353 0.5455 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2420 -3.7192 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5761 -3.1074 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5064 -2.6986 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 -3.5940 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1609 0.4988 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9211 1.0986 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0060 -0.3970 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 -0.3303 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2710 3.2210 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 -3.4608 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7756 -0.2366 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5087 -1.0278 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5964 -0.9448 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8768 -2.1897 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5673 -2.0907 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5535 -4.3292 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8208 -3.5411 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3113 2.0188 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2229 3.3717 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4523 1.8514 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5112 1.1723 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7835 0.9064 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3925 2.5462 2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6764 4.2849 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5921 5.1063 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8949 4.7357 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2455 3.9352 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7842 2.2572 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5570 3.5337 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5002 2.4487 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9410 1.6061 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3670 3.3055 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8092 -5.5456 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 -4.7608 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 24 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 17 2 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
18 19 2 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
22 31 2 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 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-[(5S)-5-[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/C28H46O2Si/c1-20-11-14-24(30-31(7,8)27(3,4)5)18-23(20)13-12-22-10-9-17-28(6)25(21(2)19-29)15-16-26(22)28/h12-13,19,21,24-26H,1,9-11,14-18H2,2-8H3/b22-12+,23-13+/t21-,24+,25-,26+,28-/m1/s1
4.3 InChlKey
PAKALELHKCOBRT-JMMKEDKOSA-N
4.4 Canonical SMILES
CC(C=O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=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](CCC3=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
