3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 82 0 1 0 0 0 0 0999 V2000
-0.3466 4.2244 0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6614 1.3220 2.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 -1.1282 -0.7967 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9075 1.6047 0.7223 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0191 2.0789 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4672 0.2720 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3550 3.3974 -0.9925 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6011 2.5113 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4047 -0.8905 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8293 3.0345 -1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0243 -3.4535 0.0765 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0474 -2.2325 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 -3.3076 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5562 2.1830 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0273 2.6835 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6711 -2.7934 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 4.2658 -2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7065 -4.7183 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9638 2.4664 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 -2.7414 -2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6184 -2.1877 -1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7376 1.2492 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 -3.0137 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3728 -2.0425 -3.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 0.6143 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4865 0.7608 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2407 -0.4253 2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3686 -0.5699 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1148 -1.0603 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9097 0.9883 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 -0.8003 3.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8943 -2.2915 1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9137 1.4503 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5186 2.9381 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 1.3118 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4874 0.3910 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1734 0.0135 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0800 1.6566 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 3.2983 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3756 -0.9881 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 -0.6645 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 2.2974 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 3.9265 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0383 -3.5828 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 -2.1362 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7796 -2.4282 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5414 -2.6159 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0080 -4.2718 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6297 1.5672 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 1.5551 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3001 3.6497 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 2.4144 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0958 2.8067 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2086 -3.4588 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7065 -1.7930 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4563 5.1406 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2439 3.6975 -3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 4.6615 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4444 -4.8661 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7295 -5.6054 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7174 -4.6608 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5188 3.0496 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 3.1429 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 -3.7490 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3177 -2.1196 -2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5247 -1.1778 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9007 5.0043 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 -2.9468 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4674 -2.6585 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 -4.0689 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3695 -1.6217 -3.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8330 -1.3787 -3.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 -3.0134 -3.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9342 0.1018 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 1.6555 -2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8841 1.4835 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 0.0881 4.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6730 -1.4865 3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 -1.2661 3.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 -3.0395 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5158 -2.7882 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9455 -2.0358 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 67 1 0 0 0 0
2 26 2 0 0 0 0
3 28 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 33 1 0 0 0 0
5 8 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 9 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 12 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 19 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 20 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
18 61 1 0 0 0 0
19 22 1 0 0 0 0
19 62 1 0 0 0 0
19 63 1 0 0 0 0
20 21 1 0 0 0 0
20 64 1 0 0 0 0
20 65 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 66 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
24 71 1 0 0 0 0
24 72 1 0 0 0 0
24 73 1 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
29 32 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
4.2 InChl
InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
4.3 InChlKey
LTVDFSLWFKLJDQ-IEOSBIPESA-N
4.4 Canonical SMILES
CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C
4.5 lsomeric SMILES
CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 五灵脂 |
Trogopterus Dung |
Trogopterus xanthipes, Pteromys volans |
7. 相关靶点
8. 相关疾病
