3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
1.2340 2.9514 -0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 1.5414 1.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0547 -3.0246 0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6330 0.8203 -2.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1562 -0.7120 0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3442 -0.7550 -0.4754 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2285 0.4999 -0.1371 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7723 0.6911 -0.2849 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4877 1.8089 -0.4497 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8923 0.3630 1.2584 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2969 0.8645 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8926 1.8590 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0973 -2.0967 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9935 -1.8200 -0.6864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9019 -0.7732 1.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1314 -2.0907 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4927 0.3933 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0532 -0.4844 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1975 -0.9745 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 -1.4123 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5311 -0.3763 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9320 1.8518 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5476 1.4595 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7724 -0.5845 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 -0.7225 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7275 0.7400 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 1.9009 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 0.1197 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3558 2.8181 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7921 1.8759 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6377 -2.3484 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4110 -2.9344 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 -2.0898 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6411 -0.8119 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 -2.2964 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8324 -2.9205 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1043 -0.3115 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 -0.9979 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 -0.1208 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2071 -1.1962 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5910 -1.8376 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0598 -2.3004 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4167 -0.9096 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4570 2.8373 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8437 1.4828 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9992 1.9984 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1590 2.4798 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6222 1.5098 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 0.8628 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7318 3.7420 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9062 2.2309 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4790 -3.7053 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 -1.1320 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1046 -0.2187 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 50 1 0 0 0 0
2 10 1 0 0 0 0
2 51 1 0 0 0 0
3 14 1 0 0 0 0
3 52 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 20 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
4.2 InChl
InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)13(18(2,3)8-7-14(19)21)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1
4.3 InChlKey
VSDVMWBRICFVRW-BIGDWJEQSA-N
4.4 Canonical SMILES
CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)C)O)C
4.5 lsomeric SMILES
C[C@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](C[C@@H]1C(CC[C@@H]2O)(C)C)O)C(=O)C4=C)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 |
| 卡美香茶菜 |
Kamei Rabdosia |
Isodon kameba |
| 尾叶香茶菜 |
Taillikeleaf Rabdosia |
Rabdosia excisa |
| 因地香茶菜 |
Shady Rabdosia |
Isodon umbrosa var. latifolia |
7. 相关靶点
8. 相关疾病
