3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
4.4242 -1.9805 -0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4242 -2.8248 1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 -1.2809 -1.9903 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 -1.7138 0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 2.5785 -0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1470 3.1880 -0.2632 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1847 1.2617 0.7756 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0291 2.1796 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0571 0.4091 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0960 0.8494 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2292 3.5768 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 0.4581 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1335 4.5105 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2034 -0.8270 1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 0.0260 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 -0.0502 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2895 0.2468 1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 -1.6296 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3264 -1.2067 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0002 -0.7824 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4681 -0.4853 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8235 -1.0000 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3507 -2.9158 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 -2.5874 -2.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6610 2.3590 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 3.3828 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0904 1.5705 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0416 2.5938 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 2.0188 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3971 4.4485 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2120 3.1288 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 3.9279 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1542 4.8472 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6064 4.4079 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6501 5.3048 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4351 -1.1743 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0064 0.3568 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 0.1069 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0248 0.6423 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1003 -0.6475 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2771 -3.2312 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2287 -2.3920 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5242 -3.6172 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2872 -3.4796 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4151 -1.7629 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2523 -3.3237 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7673 -2.6086 -2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2157 -2.8449 -3.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 41 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
11 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
12 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7S,8S)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
4.2 InChl
InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12+,20+/m1/s1
4.3 InChlKey
TZAAYUCUPIYQBR-JGRMJRGVSA-N
4.4 Canonical SMILES
CC1CC2=CC(=C(C=C2C(C1C)C3=CC(=C(C=C3)O)OC)O)OC
4.5 lsomeric SMILES
C[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C=C3)O)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 |
| 红南皮 |
Red Nanmu Bark |
Machilus thunbergii |
7. 相关靶点
8. 相关疾病
