3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 58 0 1 0 0 0 0 0999 V2000
-1.1036 -1.6422 1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8168 1.5214 2.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3920 0.5093 1.6969 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 -2.0808 0.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2581 0.4879 -1.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1586 1.1771 -1.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0128 -0.9569 -0.8773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4965 -0.5727 0.6662 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1758 0.8016 0.8576 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0541 -0.5980 0.6902 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2955 -1.6955 -0.0068 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3420 2.0744 0.8211 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6547 0.9054 0.5421 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5560 0.6959 -0.0737 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1428 1.9949 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7043 -1.4623 -0.4719 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0272 0.0366 -0.6809 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6518 -1.8422 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5356 -0.6362 2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0259 0.6325 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5042 0.2305 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 -1.8538 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 -0.5018 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8725 1.7720 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8151 1.7126 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8284 -0.5420 -2.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0903 -0.1676 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8178 -2.5087 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7750 3.0061 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 1.9613 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0512 0.7089 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6515 2.0989 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 2.8591 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 -2.0029 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2795 -1.8618 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3122 -2.7729 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2997 -1.6045 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6152 -0.4849 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 0.1225 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1539 -0.1515 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5158 -2.5635 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5945 -2.2087 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1396 1.1046 2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3693 -3.0250 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2146 -0.2191 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5296 2.2419 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9693 2.5221 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1018 2.2241 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8542 2.2371 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8081 1.8418 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2297 -0.2238 -3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 -0.3738 -2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7251 -1.6232 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 16 1 0 0 0 0
4 44 1 0 0 0 0
5 17 1 0 0 0 0
5 45 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 27 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,5R,6S,7R,8S,10S,12S)-5,6,7-trihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
4.2 InChl
InChI=1S/C20H26O7/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,21,23-24H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18-,19+,20+/m0/s1
4.3 InChlKey
DYVDZVMUDBCZSA-LZVGCMTRSA-N
4.4 Canonical SMILES
CC(C)C1(C(C2C3(O2)C4(CCC5=C(C4CC6C3(C1O)O6)COC5=O)C)O)O
4.5 lsomeric SMILES
CC(C)[C@@]1([C@@H]([C@H]2[C@@]3(O2)[C@]4(CCC5=C([C@@H]4C[C@H]6[C@]3([C@@H]1O)O6)COC5=O)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 |
| 火麻仁 |
Hemp Seed |
Semen Canbis;Fructus Canbis |
| 雷公藤 |
root of common htreewingnut |
radix tripterygii wilfordii |
7. 相关靶点
8. 相关疾病
