3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
0.8262 0.3496 -1.0446 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8151 0.3812 -1.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4706 0.7677 0.3363 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3908 -0.3189 0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0822 0.7484 0.3778 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9370 -0.1709 0.5000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6950 -0.3637 -0.5577 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5599 1.2362 0.1936 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3338 -1.0755 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 -0.0454 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3509 1.8435 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6680 0.1290 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6903 -1.4933 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8771 1.9603 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1020 -0.9540 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6269 0.5588 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 1.3123 -2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 -1.3061 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3544 -0.3576 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0797 1.0998 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 2.1678 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 -1.3943 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8985 0.0723 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1525 0.5776 1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7618 0.0082 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4532 2.1524 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9325 -1.2813 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0107 -2.2682 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0692 -2.0570 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2703 -2.2788 1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1706 1.8079 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1804 -1.3937 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0903 -0.3567 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8818 0.1194 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6235 -1.8383 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3700 -1.1820 -2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2115 0.2986 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0744 -1.1097 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0314 2.3531 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9237 2.4180 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0398 -0.4524 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8744 1.1748 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 -2.0513 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 -2.2198 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 3.0270 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 1.6012 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2809 -0.4005 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2191 1.3301 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 2.3595 -1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7302 1.2104 -3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 1.1246 -2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 -1.1489 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 -2.2710 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2194 -1.4415 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8633 -0.0306 -3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4166 -0.1945 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2185 0.8660 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 2.0542 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3451 2.3902 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6407 2.3164 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0905 2.9460 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1730 0.9204 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8602 -0.3497 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4948 1.5947 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 -0.0265 2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6283 0.2318 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8440 0.0407 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8285 1.6563 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4304 2.4774 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0402 3.0691 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4318 -2.0262 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9182 -1.6811 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0955 -0.3860 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6320 -3.0981 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3662 -2.1759 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 -2.5744 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1025 -2.1886 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0960 -1.4507 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6788 -3.0455 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2982 -2.3525 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6523 -1.8761 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9196 -3.2956 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 33 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 26 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 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 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
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 23 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 24 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 22 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 25 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 25 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 24 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 77 1 0 0 0 0
29 78 1 0 0 0 0
29 79 1 0 0 0 0
30 80 1 0 0 0 0
30 81 1 0 0 0 0
30 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6aS,6aR,6bR,8aR,12aS,14aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene
4.2 InChl
InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1
4.3 InChlKey
VCNKUCWWHVTTBY-QHPUVITPSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@]3([C@H]([C@@H]1CC(CC2)(C)C)CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(CCCC5(C)C)C)C)C
4.5 lsomeric SMILES
-
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
