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
0.3201 -0.0974 1.8962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1078 1.3166 1.7738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 2.9945 -0.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 -3.1076 -0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9278 1.0664 -1.9758 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 -0.6739 -0.1381 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1560 0.5449 -0.3523 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3120 -0.6388 -0.9226 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7824 0.7161 -0.4315 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4738 0.2012 1.1264 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4559 1.8882 -0.5980 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5257 -0.9292 0.9715 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9384 1.9212 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 -1.9593 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3025 0.8449 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9965 -1.8163 -0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7116 -0.9055 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9450 -2.2170 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5680 0.5271 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0748 -0.3894 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4438 -0.3066 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4337 -1.7048 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5642 1.0382 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 2.0783 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7684 -0.3920 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0928 -0.4367 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7978 0.7789 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3759 2.0551 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0484 -1.1365 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4094 2.8635 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8694 1.9780 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 -1.9024 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5364 -2.8348 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0020 -1.7960 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4508 -1.9463 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5819 -0.7452 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3362 -2.7360 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7568 -2.9183 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1387 -0.3560 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1099 -0.3698 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 -1.8501 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 -2.5299 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9793 1.8641 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3623 0.1449 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6199 1.2789 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5584 3.0214 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0183 2.0871 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7143 2.0734 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 0.9714 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 3.8059 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1022 -3.7699 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3481 -0.9962 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 0.1338 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 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 16 1 0 0 0 0
4 51 1 0 0 0 0
5 19 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 22 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
22 41 1 0 0 0 0
22 42 1 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,2R,4R,8S,9R,12S,13S,16S)-2,8,12-trihydroxy-5,5-dimethyl-18-methylidene-11-oxapentacyclo[11.3.2.01,12.04,9.09,16]octadecan-17-one
4.2 InChl
InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(11,24)19(12,16(10)23)15(22)8-13(18)17(2,3)7-6-14(18)21/h11-15,21-22,24H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,18-,19-,20-/m0/s1
4.3 InChlKey
UYPLBJHUGYAYIW-JAIFNCCESA-N
4.4 Canonical SMILES
CC1(CC[C@@H]([C@]23[C@@H]1C[C@H]([C@]45[C@H]2CC[C@H]([C@@]4(OC3)O)C(=C)C5=O)O)O)C
4.5 lsomeric SMILES
-
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 |
| 尾叶香茶菜 |
Taillikeleaf Rabdosia |
Rabdosia excisa |
7. 相关靶点
8. 相关疾病
