3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
-0.2371 -0.3123 -2.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0873 -2.2008 -1.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4163 -2.7239 0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 3.2213 -0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 -1.8982 1.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9818 0.8257 -0.0965 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3361 -0.2374 -0.3701 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5387 0.8821 0.3730 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5356 -0.5575 0.4223 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3649 -1.1394 -1.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8143 -1.7000 -0.3335 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0989 -0.7266 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4377 0.3791 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 2.0119 0.4899 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9494 0.8166 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 2.2641 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4043 0.9989 -0.2696 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2661 -0.9157 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7569 2.2168 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7084 0.5294 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 1.8137 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5412 -0.1425 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8119 -0.9770 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4354 -1.9388 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 -0.4897 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5462 0.6579 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 -0.6142 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4893 -2.1896 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0520 1.1134 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9508 -0.3968 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 2.1615 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9473 0.8114 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4622 1.7116 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8261 2.9524 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0051 2.7158 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3645 1.2610 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 3.1323 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0210 2.2563 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3927 0.5875 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8036 0.4604 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 1.8408 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7856 2.6646 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5179 -1.9246 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6446 -0.1853 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8978 -1.0359 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0931 -2.8794 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5170 -2.0264 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9690 -1.8437 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4721 -2.9353 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1053 -2.3183 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 3.9430 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4996 0.0994 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5659 -1.3614 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 49 1 0 0 0 0
3 11 1 0 0 0 0
3 50 1 0 0 0 0
4 14 1 0 0 0 0
4 51 1 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
11 28 1 0 0 0 0
12 20 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 21 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,5R,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
4.2 InChl
InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12+,13+,14-,16+,18-,19+,20-/m1/s1
4.3 InChlKey
PXLVZESUZUOWAJ-SLMDOUBJSA-N
4.4 Canonical SMILES
CC1(CCC(C23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)O)C
4.5 lsomeric SMILES
CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)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 |
| 西黄草 |
Serrate Rabdosia Equivalent plant: Isodon lophanth |
Rabdosia serra |
| 皱叶香茶菜 |
Rugose Rabdosia |
Isodon rugosus [Syn. Rabdosia rugosa] |
7. 相关靶点
8. 相关疾病
