3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-1.1411 -0.7898 1.6091 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7353 2.0119 -0.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5046 1.1254 0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4387 -1.7187 -0.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2292 3.7511 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8772 -0.6736 1.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3582 -0.4240 0.4594 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1123 -0.7758 0.8261 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8897 -1.1679 -0.8015 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0922 -0.6901 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5792 -1.0382 0.0228 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1437 -0.3246 -1.2094 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0219 -0.1517 1.2320 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1498 -1.1049 -1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5530 -1.5411 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6181 1.0718 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6058 0.0571 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6848 1.1264 -0.9414 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0457 -0.2617 2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5791 -0.8020 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2320 -2.6472 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2281 1.3315 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7188 -2.5352 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7618 0.6660 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1868 1.5081 -0.3328 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4290 -0.6871 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3699 -1.6673 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8820 -0.2108 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3678 3.3058 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1680 -0.8653 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5744 4.1218 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0970 -1.8183 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 0.3493 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 -0.4221 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 -0.5203 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -0.0906 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1880 -1.7311 -2.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 -2.6036 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 -1.4407 -2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2869 1.5601 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9263 1.6028 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9799 -0.1326 2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5172 1.1277 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2266 1.5137 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 0.4110 3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 -1.2728 2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2882 -1.3709 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5625 -1.2021 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3466 -3.2133 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 -2.7735 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6295 -3.1288 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 1.8056 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6289 1.8669 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7248 -2.7474 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0123 -2.8449 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 -3.1875 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5239 0.7261 -2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8334 1.0623 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0230 -0.1176 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2261 2.5662 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7704 -1.3344 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9485 -2.6690 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4424 0.5025 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0917 1.2793 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0505 3.7100 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2736 4.1305 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 5.1504 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 59 1 0 0 0 0
2 18 1 0 0 0 0
2 29 1 0 0 0 0
3 25 1 0 0 0 0
3 64 1 0 0 0 0
4 27 1 0 0 0 0
4 30 1 0 0 0 0
5 29 2 0 0 0 0
6 30 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
12 34 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 63 1 0 0 0 0
29 31 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
4.2 InChl
InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1
4.3 InChlKey
IWCNCUVTGOMGKG-YOVVEKLRSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=CC(=O)OC5)C)C)O)O
4.5 lsomeric SMILES
CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O)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 |
| 夹竹桃 |
Sweetscented Oleander |
Nerium indicum |
| 清明花 |
Easter Heraldtrumpet |
Beaumontia grandiflora |
7. 相关靶点
8. 相关疾病
