3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
0.3004 -0.8528 1.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 -2.6869 1.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7755 -2.0247 -1.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0426 1.8308 0.9463 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7325 -0.2711 -0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 1.2834 -0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3456 0.4430 0.8818 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7927 0.6045 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6039 -0.6143 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7828 0.2518 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4719 2.7691 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 0.9825 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6444 -1.4955 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1217 0.1133 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7658 1.1359 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 -0.8085 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9190 -1.1186 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4531 -0.9846 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0923 0.9598 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4361 -0.1003 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4578 0.4836 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1279 -3.8071 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8796 1.7368 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 -2.8814 -2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2901 2.9817 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2616 2.0696 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 1.1275 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3289 0.8965 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 3.1803 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8494 2.9616 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1058 3.3263 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1604 1.9231 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 1.9638 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3261 -1.4597 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7557 -1.7932 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1668 -0.3353 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9439 -4.0055 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 -3.6290 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -4.6819 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 2.5916 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2783 0.4053 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2580 -3.3989 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 -2.3467 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 -3.6531 -2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5990 2.6918 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3966 3.6123 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0983 3.5553 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2206 2.5585 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7354 2.7557 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8937 1.1805 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 20 1 0 0 0 0
5 41 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dimethoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
4.2 InChl
InChI=1S/C21H24O5/c1-6-7-13-8-15-12(2)20(26-21(15)18(9-13)25-5)14-10-16(23-3)19(22)17(11-14)24-4/h6-12,20,22H,1-5H3/b7-6+/t12-,20-/m0/s1
4.3 InChlKey
LYZVPGMCGPXCQO-QWTYKDCCSA-N
4.4 Canonical SMILES
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C(=C3)OC)O)OC
4.5 lsomeric SMILES
C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C(=C3)OC)O)OC
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 |
| 连钱草 |
Glechomae Herba |
- |
| 木香 |
Common Aucklandia Root |
Radix Aucklandiae |
7. 相关靶点
8. 相关疾病
