3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
3.8766 -0.6832 -1.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9320 -0.6053 1.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0216 2.0518 1.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 -2.1146 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0143 -2.8438 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4167 -0.6635 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2931 -2.2502 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 0.0578 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 -1.2844 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1138 -0.7389 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9108 -2.6597 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7540 0.3034 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7379 -1.1379 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 0.0088 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 -2.1036 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 0.7650 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 1.6984 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9551 0.6818 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7360 1.4379 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9133 1.3962 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1017 2.7200 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 4.0967 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5902 2.5399 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1199 -0.6727 -2.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 -2.6873 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2733 -2.1272 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0637 -2.9053 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 -3.8866 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3712 -0.6397 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5471 -0.0798 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4178 -0.9644 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 -3.4094 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4431 0.1259 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8355 0.1518 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6026 -2.4316 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6895 0.8021 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2588 1.8916 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8978 0.6857 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 1.9920 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2040 -1.0078 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5269 4.1834 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0889 4.8451 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8345 4.3319 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9402 1.5081 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9263 2.9709 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1046 3.0700 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9142 -1.1539 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3921 0.3370 -2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9840 -1.2719 -3.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7451 1.9181 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 20 1 0 0 0 0
3 50 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
14 18 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(4-hydroxy-2-methoxyphenyl)propyl]-2-(3-methylbut-2-enyl)phenol
4.2 InChl
InChI=1S/C21H26O3/c1-15(2)7-9-18-13-16(8-12-20(18)23)5-4-6-17-10-11-19(22)14-21(17)24-3/h7-8,10-14,22-23H,4-6,9H2,1-3H3
4.3 InChlKey
TXWULZGRVGVEDI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=CC(=C1)CCCC2=C(C=C(C=C2)O)OC)O)C
4.5 lsomeric SMILES
-
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 |
| 构树 |
Common Papermulberry |
Broussonetia papyrifera |
7. 相关靶点
8. 相关疾病
