3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-0.4321 3.4512 0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0540 -1.5459 0.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5508 1.7459 -2.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 1.5291 2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 -0.1268 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4116 -3.4468 -0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7464 0.6846 -2.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5419 -0.6714 -0.0426 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9772 -0.3058 0.2837 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2866 1.2360 0.2941 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4553 0.1881 0.9130 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2419 2.0465 1.0765 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6174 1.7794 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9741 -0.2064 0.9832 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1999 1.6925 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0368 -1.1217 -0.5342 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9591 1.1208 -1.4284 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7884 -2.1741 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7273 -0.3737 -1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6742 1.4189 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0940 -1.7292 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8494 -0.4644 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2605 -2.5849 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7106 1.3851 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7939 0.2014 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 0.4916 2.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0060 1.6168 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6540 -2.7297 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0306 0.1684 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6856 -3.0423 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4189 -0.2332 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 -0.6237 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0829 -0.0358 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 1.8494 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8627 1.5577 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 2.8734 -1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8557 2.2881 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 2.0248 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 -2.0132 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 -2.8264 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 -2.3985 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1186 -0.4713 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6879 -0.8430 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 -1.9469 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1383 -2.0615 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 0.5809 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0438 -0.8395 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7298 -1.0141 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3334 -3.6330 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6773 -2.5494 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4753 -0.3259 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7123 1.2793 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7973 1.5622 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6274 0.0599 2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0361 0.3826 3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2247 3.9046 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9458 1.6419 -3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 1.6049 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3909 1.8187 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 -3.1376 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1717 -3.9911 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4450 -2.2564 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7215 0.3169 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4548 -1.3105 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1125 0.0091 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 56 1 0 0 0 0
2 16 1 0 0 0 0
2 28 1 0 0 0 0
3 17 1 0 0 0 0
3 57 1 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 28 2 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 21 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
18 23 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 24 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 27 2 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4S,5R,9R,10S,11S,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
4.2 InChl
InChI=1S/C24H34O7/c1-13-20(28)24-11-23(13,29)10-16(31-15(3)26)19(24)22(5)8-6-7-21(4,12-30-14(2)25)17(22)9-18(24)27/h16-19,27,29H,1,6-12H2,2-5H3/t16-,17+,18+,19-,21-,22+,23-,24-/m0/s1
4.3 InChlKey
ZVPVWNQCJBMJLV-VKIZWZQCSA-N
4.4 Canonical SMILES
CC(=O)OCC1(CCCC2(C1CC(C34C2C(CC(C3)(C(=C)C4=O)O)OC(=O)C)O)C)C
4.5 lsomeric SMILES
CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@](C3)(C(=C)C4=O)O)OC(=O)C)O)C)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 |
| 瘿花香茶菜 |
Rosthorn Rabdosia |
Isodon rosthornii |
7. 相关靶点
8. 相关疾病
