3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 81 0 1 0 0 0 0 0999 V2000
4.1612 -1.9581 0.0829 Si 0 0 0 0 0 0 0 0 0 0 0 0
-6.9101 -3.0649 0.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2797 -0.5438 0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4469 0.4579 -0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6070 -0.0810 0.5053 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6846 1.2806 0.7011 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9252 -0.4606 1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 0.3200 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 1.4131 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4276 -1.2185 -0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4708 1.9485 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6046 -0.6976 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6948 2.1679 -2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8086 2.8553 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1727 -2.0041 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4217 -0.6859 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2148 1.7886 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9197 2.4567 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1780 2.2970 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 1.3566 1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 0.4258 1.2141 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3198 2.9780 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8851 1.2031 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 2.0903 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1404 -3.3053 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6832 -2.5825 1.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7173 -1.6771 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9798 -4.5936 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6843 -2.8451 -2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 -3.6225 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3462 4.3011 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2869 0.7532 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3340 2.1069 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 -1.5246 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 -0.2062 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4832 0.8549 2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7569 -0.3757 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3797 0.8762 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6124 2.1442 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7939 -1.9499 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3954 -1.4865 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6359 -0.3527 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1200 -1.1619 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0685 2.9205 -2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0831 1.4740 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3609 3.7152 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 3.2805 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5014 -2.4712 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8738 -1.3569 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9960 0.1617 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1412 -1.4543 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9256 -0.3784 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0839 1.1427 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7811 3.1335 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3807 -3.5227 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7805 1.9702 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6961 0.7099 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9656 -0.0614 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7256 0.5714 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2634 1.8519 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 1.4638 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3693 2.6865 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1778 -3.5549 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8174 -2.6854 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3913 -1.8907 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5215 -1.2531 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5134 -1.0002 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0996 -2.6140 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3789 -5.3881 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 -4.9805 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 -4.4536 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 -3.6215 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0677 -1.9391 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5349 -2.6335 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2749 -4.3898 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2551 -2.7386 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1528 -4.0035 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 4.7779 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5083 4.9437 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 25 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 15 1 0 0 0 0
2 55 1 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 15 1 0 0 0 0
10 16 1 0 0 0 0
10 40 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 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
16 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
17 53 1 0 0 0 0
18 19 2 0 0 0 0
18 54 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 56 1 0 0 0 0
20 57 1 0 0 0 0
21 23 1 0 0 0 0
21 58 1 0 0 0 0
22 24 1 0 0 0 0
22 31 2 0 0 0 0
23 24 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 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
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 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]propan-1-ol
4.2 InChl
InChI=1S/C28H48O2Si/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/h12-13,21,24-26,29H,1,9-11,14-19H2,2-8H3/b22-12+,23-13+/t21-,24+,25-,26+,28-/m1/s1
4.3 InChlKey
NIRJEDPAKOGUNG-JMMKEDKOSA-N
4.4 Canonical SMILES
CC(CO)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O[Si](C)(C)C(C)(C)C)C
4.5 lsomeric SMILES
C[C@H](CO)[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
