3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 92 0 1 0 0 0 0 0999 V2000
5.8926 -0.2311 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1733 -2.1154 -0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5091 1.1617 0.3966 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2403 -0.2458 0.2032 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0093 1.0338 -0.0470 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8444 -0.0961 0.6786 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7477 -0.1299 0.7061 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1908 -0.2613 -0.1497 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5713 1.0545 0.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0466 1.0511 -0.3454 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4484 -1.3161 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0381 -1.4272 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2647 2.1959 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 2.3540 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7427 2.3575 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 2.1798 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5772 -1.4502 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5815 1.6920 1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2154 -0.7218 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1464 0.7274 -1.4403 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0814 -1.4521 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2892 0.6900 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 0.1811 2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5683 -1.7606 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4500 -0.7877 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6662 1.4620 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0100 -0.5092 -1.1009 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7100 1.5618 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1607 -1.7339 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0534 1.9107 -1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2988 -3.1953 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0293 -1.7682 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7290 -1.2500 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0367 -1.1613 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0406 0.7376 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6316 0.1011 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 -0.5278 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8764 -2.3118 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5459 -1.1318 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4935 -2.1658 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1130 -1.8705 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1691 1.9511 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8134 3.1890 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0016 2.7559 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2412 3.1260 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7871 2.9844 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2218 2.9825 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8685 1.9796 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6482 3.1418 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9122 -2.3041 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1544 -1.4234 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2418 0.9689 2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9869 2.6030 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5930 1.9538 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 -0.0481 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2104 -0.8145 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6558 -1.7178 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6010 0.4704 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4851 -2.3641 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5508 -1.2828 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7677 1.1560 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2868 1.1496 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4057 -0.2639 2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0978 -0.2602 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1851 1.2438 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3239 -0.8890 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6171 -1.0871 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3297 0.6397 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2134 1.8052 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2860 2.2829 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 -0.7387 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2453 0.7805 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4231 2.3671 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 1.9950 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7520 -2.5892 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 -2.0636 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7107 1.6313 -2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4730 2.7755 -2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6972 2.2248 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9766 -3.4562 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2756 -3.3047 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4412 -3.9350 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1415 -2.4078 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3886 -0.7705 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7099 -2.1543 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1151 -1.2645 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5241 -0.2080 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7160 -1.9722 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 33 1 0 0 0 0
2 33 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 7 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 14 1 0 0 0 0
5 35 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 37 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
9 26 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 24 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 27 1 0 0 0 0
20 30 1 0 0 0 0
20 58 1 0 0 0 0
21 29 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 25 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 25 1 0 0 0 0
24 31 1 0 0 0 0
24 32 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 29 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
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
32 85 1 0 0 0 0
33 34 1 0 0 0 0
34 86 1 0 0 0 0
34 87 1 0 0 0 0
34 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
4.2 InChl
InChI=1S/C32H54O2/c1-21-23(34-22(2)33)10-11-24-29(21,6)13-12-25-30(24,7)17-19-32(9)26-20-27(3,4)14-15-28(26,5)16-18-31(25,32)8/h21,23-26H,10-20H2,1-9H3/t21-,23-,24+,25-,26+,28+,29+,30-,31+,32-/m0/s1
4.3 InChlKey
NXKDUDYUASKXAY-CSVRJXMTSA-N
4.4 Canonical SMILES
CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C
4.5 lsomeric SMILES
C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=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 |
| 东风菜 |
Scabrous Doellingeria |
Doellingeria scaber [Syn. Aster scaber] |
| 多穗石柯叶 |
Manyspike Tanoak Leaf |
Lithocarpus polystachyus |
| 鬼箭羽 |
twig of Winged Euonymus |
Ramulus Euonymi |
| 霍香 |
Wrinkled Gianthyssop |
Agastache rugosus |
| 火殃勒 |
Ancients Euphorbia |
Euphorbia antiquorum |
| 苦地胆 |
Scabrous Elephantfoot |
Elephantopus scaber |
| 亮叶岩荳藤 |
Shiningleaf Millettia |
Millettia nitida |
| 龙眼叶 |
Longan Leaf |
Euphoria longan [Syn. Dimocarpus longan] |
| 秋枫木 |
Javan Bishopwood |
Bischofia javanica [Syn. Bischofia trifoliata ] |
| 十大功劳根 |
Mahoniae Eadix |
- |
7. 相关靶点
8. 相关疾病
