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
3.5662 3.3747 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9723 -1.1455 0.8783 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5892 -0.4201 -0.1390 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8225 0.8892 -0.6005 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1486 -0.3432 -0.5290 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8855 0.9767 -0.1014 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3481 -0.5868 -0.2653 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9056 -0.5289 -0.5795 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6865 0.7972 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9446 -1.6598 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5356 2.1139 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0077 2.2410 -0.3543 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9498 -1.6528 -0.1621 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5671 -1.6018 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5205 0.4561 0.4825 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3859 0.9441 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4513 -0.6348 1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0820 -1.4799 0.8831 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8537 1.1050 -2.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0866 0.4365 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5242 -1.9395 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7480 -0.4264 1.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9117 1.8656 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 1.8787 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1377 1.1831 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1344 -0.0763 -2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5512 -1.0423 0.8033 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0456 -1.9432 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5115 -2.3054 -1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3987 -2.8088 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4544 1.1699 1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8730 1.1638 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1357 -0.3125 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2854 -0.9707 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 -1.8348 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1416 -2.5656 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4354 2.1116 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 3.0492 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0484 2.4949 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2521 -2.3908 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 -1.4106 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9660 -2.6104 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 0.0850 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6496 1.3985 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2692 1.5912 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4199 -0.7095 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9299 -1.5628 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8846 0.1792 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0083 -1.1797 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8620 1.0838 -2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4251 2.0813 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2772 0.3627 -2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1372 -2.3907 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2191 -2.6034 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5975 -0.3046 2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9290 -0.7857 2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0743 2.4323 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 2.4229 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 2.8721 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8550 1.1859 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8999 0.4147 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6256 2.1433 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 0.9113 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1885 -0.0448 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6782 -0.7751 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1664 -1.4378 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4895 -1.6533 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3937 -2.9696 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2510 -1.6622 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9914 -3.2643 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 -2.5043 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 4.1511 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5223 -3.1958 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2030 -2.6760 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7288 -3.5717 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5245 1.0844 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2243 2.2391 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 0.7510 2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9364 1.2379 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8361 0.6466 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5241 2.1891 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1936 -2.0825 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 72 1 0 0 0 0
2 27 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
9 24 2 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
13 18 1 0 0 0 0
13 29 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
15 43 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
18 30 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 27 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 28 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 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 28 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
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 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
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aS,6bS,8R,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol
4.2 InChl
InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)21-9-10-22-26(3,4)23(31)13-15-27(22,5)20(21)12-16-29(30,7)25(28)19(18)2/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19+,20+,22+,23+,24-,25-,27-,28-,29+,30-/m1/s1
4.3 InChlKey
RSBGODIKJNCIHA-FZFNGYGSSA-N
4.4 Canonical SMILES
CC1CCC2(C(CC3(C4=CCC5C(C(CCC5(C4CCC3(C2C1C)C)C)O)(C)C)C)O)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H](C[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CC[C@@H](C5(C)C)O)C)C)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
