3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
3.2793 0.9777 -0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8980 -1.1841 1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7736 -0.2948 0.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1990 0.6981 0.2628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3971 -0.9182 -0.1573 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2141 0.4410 0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8502 -0.7779 0.4248 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6393 0.6666 -0.2453 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1232 0.7482 0.4224 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8705 1.4429 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5642 -0.4797 0.2579 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4869 -2.0125 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0462 -1.3466 -0.3682 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9570 -1.8912 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0390 -0.3147 -0.2880 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0903 -0.2135 -0.2681 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4058 -1.0995 -1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 2.0249 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5064 1.1420 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9777 -1.2270 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5336 -2.7186 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1005 -0.2515 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6638 2.1610 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1363 -0.7204 -1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9861 1.4075 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4684 -0.9765 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1643 0.8327 -1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8238 0.4883 0.5674 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7126 0.7591 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8014 0.7514 0.1286 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7970 1.8857 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2778 0.4565 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6314 0.6809 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 1.1164 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9248 1.6254 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7260 2.4131 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6155 -0.3618 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7904 -1.4298 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4653 -1.9481 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1049 -3.0065 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0296 -2.1819 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 -2.6344 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 -2.0976 -1.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5851 -1.0107 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0376 -0.3623 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6988 2.8226 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 2.1979 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7437 -2.1427 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7692 -1.0787 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 -2.2837 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 -3.0664 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8939 -2.7151 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7250 -3.4533 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5957 -0.1112 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6064 -1.2240 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0572 3.1697 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9592 -1.7916 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 -0.5194 -2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4144 -0.1765 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2372 2.4495 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2749 1.2821 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7649 -1.2808 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0551 -1.6098 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9294 0.7151 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7077 1.8193 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6715 0.7478 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3399 -0.2036 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1589 0.6030 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1829 1.7185 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5867 1.8594 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3060 2.8632 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2724 1.8019 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7190 0.1088 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 48 1 0 0 0 0
3 16 1 0 0 0 0
3 29 1 0 0 0 0
4 28 1 0 0 0 0
4 73 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 38 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
16 22 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 23 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 30 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
30 67 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,16-diol
4.2 InChl
InChI=1S/C27H42O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h5,16-17,19-23,28-29H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1
4.3 InChlKey
SYYHBUHOUUETMI-WJOMMTHPSA-N
4.4 Canonical SMILES
CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)O)C)OC1
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1
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 |
| 重楼 |
Paris Root |
Rhizoma Paridis |
| 鬼毛针 |
Microphale Pilosipe |
Microphale Pilosipe |
| 荷花延龄草 |
Brownflower Trillium |
Trillium erectum |
| 绿豆 |
mung bean |
Semen Phaseoli Radiati |
| 麦角 |
Ergot |
Claviceps purpurea |
| 七叶莲 |
root of Scandent Schefflera |
Radix Schefflerae Arboricolae |
| 牵牛子 |
Pharbitis seed |
Semen Pharbitidis |
| 白丝草 |
Japanese Chionographis |
Chionographis japonica |
| 铁棒锤 |
Pendulous Monkshood |
Aconitum pendulum |
7. 相关靶点
8. 相关疾病
