3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 75 0 1 0 0 0 0 0999 V2000
-4.4011 0.7636 0.2152 Si 0 0 0 0 0 0 0 0 0 0 0 0
6.6510 -1.4018 0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5711 -0.0727 -0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7386 0.3501 -0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3378 0.3027 0.3598 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5645 -0.2358 0.8652 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3151 -1.0726 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 -1.4701 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2749 1.7623 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 0.5104 -0.5680 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7868 -0.5141 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0109 -0.3592 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7660 1.7306 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6481 0.9491 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9498 1.9975 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0974 -0.0727 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8099 -1.0628 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0614 -1.6470 0.1003 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3269 -1.4761 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7913 -3.1097 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1117 -2.0680 -2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6036 -2.0648 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 0.2290 1.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0476 2.6063 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2586 0.5115 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5670 0.9321 3.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5899 3.0154 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8772 0.9665 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 1.0630 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5652 0.4572 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8353 -1.8569 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 -1.0094 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 -1.7326 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0483 -2.3446 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 2.2279 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 2.4128 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 0.0100 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2652 -1.4699 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8119 -0.7541 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3283 0.0128 -2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1411 2.7574 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8710 1.2892 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8262 1.5466 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6185 0.7380 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8609 2.5885 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 2.4151 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0355 2.1495 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4307 0.3594 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4578 -1.4977 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1834 -1.1566 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6174 -3.7412 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 -3.1855 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6234 -3.5336 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0149 -1.9352 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8859 -3.1375 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3202 -1.5482 -2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 -3.1611 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4747 -1.8640 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 -1.8793 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9462 -0.8364 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8070 0.4924 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3882 2.9305 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 3.1504 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5833 -0.5060 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7151 1.1211 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1439 0.6014 4.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6384 0.7054 3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4508 2.0198 3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4860 4.0986 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9669 2.5321 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2011 2.7486 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9614 0.8134 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4743 0.3984 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6960 2.0300 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
1 25 1 0 0 0 0
2 12 2 0 0 0 0
3 19 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 11 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 2 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 26 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 27 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 28 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,7aR)-1-[(E,2R,5S)-5,6-dimethyl-6-triethylsilyloxyhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
4.2 InChl
InChI=1S/C25H46O2Si/c1-9-28(10-2,11-3)27-24(6,7)20(5)15-14-19(4)21-16-17-22-23(26)13-12-18-25(21,22)8/h14-15,19-22H,9-13,16-18H2,1-8H3/b15-14+/t19-,20+,21-,22+,25-/m1/s1
4.3 InChlKey
KGCSLEGUTMLXIQ-BOJVKBFOSA-N
4.4 Canonical SMILES
CC[Si](CC)(CC)OC(C)(C)C(C)C=CC(C)C1CCC2C1(CCCC2=O)C
4.5 lsomeric SMILES
CC[Si](CC)(CC)OC(C)(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=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
