3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
1.1689 0.7203 -2.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5109 2.2552 0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3406 -0.8919 2.5952 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8005 -1.0050 0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7259 -2.8578 -1.7434 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3116 0.0820 -2.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 4.0136 1.5378 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1012 -3.0520 -0.8697 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3032 0.5475 -0.1973 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6334 -0.6247 0.3473 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9855 -0.7917 -0.4452 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8405 0.3591 0.2247 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1613 1.9370 0.3553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8734 -0.6499 1.8925 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8067 1.5976 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2063 -0.6389 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0929 -1.8654 1.4128 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1571 0.4426 -1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8905 -1.7155 2.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7233 3.0943 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 2.9177 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 -2.2834 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2185 0.0338 -1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8328 -2.9409 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 -0.9579 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0802 1.4396 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3114 1.7488 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1864 -4.2261 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9663 3.4541 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5212 -2.1157 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0146 4.0028 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9167 -2.0290 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0677 -1.5432 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8291 0.2753 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 1.8965 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2466 0.3239 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2020 0.3071 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 -0.6709 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 -2.0505 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4279 -0.5513 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 1.1509 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 -2.6795 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2517 -1.4207 3.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 3.1791 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3777 4.0708 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1017 2.9574 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7441 3.7769 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -1.8254 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4442 -1.0129 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5045 2.4266 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8982 0.9122 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8695 0.9694 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5403 2.0966 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 0.8205 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1109 2.4994 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 -0.8537 3.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7184 -4.6405 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 -4.8928 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5845 4.1731 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8548 3.3065 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 4.9567 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4462 -1.2012 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8872 -1.8930 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4483 -2.9600 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 14 1 0 0 0 0
3 56 1 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 22 2 0 0 0 0
6 23 2 0 0 0 0
7 29 2 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
12 34 1 0 0 0 0
13 20 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
24 28 2 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,1'R,3'S,5R,6S,7S,9S)-3'-acetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate
4.2 InChl
InChI=1S/C24H32O8/c1-12-15-8-16(27)19-23(9-15,20(12)28)21(29)31-11-24(19)17(10-30-13(2)25)22(4,5)7-6-18(24)32-14(3)26/h15-19,27H,1,6-11H2,2-5H3/t15-,16+,17-,18+,19-,23+,24+/m1/s1
4.3 InChlKey
LUXJXSFHXOVGTA-DUAAMXSASA-N
4.4 Canonical SMILES
CC(=O)OCC1C(CCC(C12COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)OC(=O)C)(C)C
4.5 lsomeric SMILES
CC(=O)OC[C@H]1[C@@]2(COC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)[C@H](CCC1(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 |
| 庐山香茶菜 |
Lushan Rabdosia |
Isodon rubescens var. lushanensis |
| 毛叶香茶菜 |
Japanese Rabdosia |
Isodon japonica [Syn. Rabdosia japonica ] |
| 西黄草 |
Serrate Rabdosia Equivalent plant: Isodon lophanth |
Rabdosia serra |
7. 相关靶点
8. 相关疾病
