3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
-1.7841 -2.5824 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6744 2.1171 0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1905 0.3386 -1.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 1.0210 1.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8747 0.8386 -0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 -0.2730 0.6634 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3884 0.2371 0.0611 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5751 -0.9398 -0.3244 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4644 -1.1612 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9224 -2.3892 1.1431 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5077 -2.1254 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3835 -1.3398 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6986 0.8509 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5817 1.1600 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9947 -0.4737 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5126 -1.1883 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8372 1.0488 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2452 0.0982 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 0.0602 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6638 -0.5818 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9380 0.4757 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -0.1536 -1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5982 0.3717 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0009 3.3427 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9441 1.2478 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 0.8538 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2488 -1.3259 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3841 -1.4128 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7548 -0.7316 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9615 -3.2813 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8924 -3.0196 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1406 -1.9735 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4057 1.5388 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3791 1.5253 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 0.6406 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1703 2.0456 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9569 -1.9934 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 0.1541 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1628 -0.9985 -2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5113 -0.2334 -2.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4931 3.3618 -0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7501 4.1407 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2939 3.5628 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7506 0.6910 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1813 2.3172 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 18 2 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,8S,10S,11R)-10-(1,3-benzodioxol-5-yl)-3-methoxy-11-methyl-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one
4.2 InChl
InChI=1S/C20H20O5/c1-11-14(12-3-4-16-17(5-12)24-10-23-16)6-13-8-20(11)9-18(22-2)15(21)7-19(20)25-13/h3-5,7,9,11,13-14H,6,8,10H2,1-2H3/t11-,13+,14+,20-/m1/s1
4.3 InChlKey
SXHVHWXETMBKPP-KXXATPMCSA-N
4.4 Canonical SMILES
CC1C(CC2CC13C=C(C(=O)C=C3O2)OC)C4=CC5=C(C=C4)OCO5
4.5 lsomeric SMILES
C[C@@H]1[C@H](C[C@H]2C[C@@]13C=C(C(=O)C=C3O2)OC)C4=CC5=C(C=C4)OCO5
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 |
| 儿茶 |
Cutch, Black Catechu |
Catechu |
| 凤尾草 |
all - grass of Chinese Brake |
Herba Pteridis multifidae |
| 海风藤 |
stem of Kadsura Pepper |
Caulis Piperis Kadsurae；Caulis Piperis futokadsura |
| 山菊 |
Hance Pepper |
Piper hancei |
7. 相关靶点
8. 相关疾病
