3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-5.4085 -0.9863 0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5188 -1.4690 0.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7893 0.4007 2.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 -0.5320 -0.0338 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0732 0.6867 -0.3343 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1519 -0.3799 -0.9768 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5483 0.5903 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 -1.8515 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 2.0180 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1327 -0.8095 -0.1331 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8234 0.9746 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2251 -1.9655 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 -1.5690 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0832 2.1778 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6558 -0.5841 1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1504 -0.0105 -0.7437 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5138 -1.2294 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4300 1.6462 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6943 0.8947 1.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 1.1229 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6232 -0.3692 0.6751 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3681 0.4433 -1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3465 0.8007 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2011 0.6778 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2129 -0.3827 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2524 -2.7180 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9768 -1.9314 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1128 2.0887 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0042 2.8724 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2988 -0.8716 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6923 -2.9114 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1385 -2.0302 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 -2.4221 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2651 -1.9141 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4383 3.0852 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3647 2.3440 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0019 0.2511 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4864 -0.5784 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1030 -1.5031 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 -2.1109 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -1.0209 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3415 1.5564 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4900 1.5247 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1558 2.6690 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1468 1.7961 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 1.0740 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3627 0.0735 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5523 2.1276 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7925 -0.6849 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1774 -0.2950 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 0.5817 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7754 1.4080 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2727 -1.1542 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2548 1.0828 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7067 1.6775 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8325 -1.6698 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2460 1.1630 3.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 53 1 0 0 0 0
2 21 1 0 0 0 0
2 56 1 0 0 0 0
3 23 1 0 0 0 0
3 57 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 20 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
4.2 InChl
InChI=1S/C20H34O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17+,19+,20+/m1/s1
4.3 InChlKey
NCAZLDCEJHFJDT-KHKZNYETSA-N
4.4 Canonical SMILES
CC1(C2CCC3=CC(CCC3C2(CCC1O)C)(C)C(CO)O)C
4.5 lsomeric SMILES
C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)[C@H](CO)O
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 |
| 毛梗豨莶 |
Hairstalk St Paulswort |
Siegesbeckia orientalis var. glabrescens [Syn. Sie |
| 希莶 |
Common St Paulswort Equivalent plant: Siegesbeckia |
Siegesbeckia orientalis |
7. 相关靶点
8. 相关疾病
