3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
3.7601 -1.9434 -0.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6979 -2.7955 -1.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -0.9517 2.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4991 -0.7920 -1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8523 3.2980 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1482 3.1862 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 3.9861 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4933 2.5219 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6873 3.2313 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6545 1.0779 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 1.8363 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5962 0.1209 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1609 1.1347 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7336 -1.2804 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5781 -1.8605 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4054 1.3031 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0380 0.3192 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5271 0.6560 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1598 -0.3279 -1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6090 -2.5962 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4665 -1.6677 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4044 -0.1594 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4716 -3.1394 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3859 -2.2108 2.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5832 -2.9467 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 2.3126 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6428 3.8848 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 4.1936 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3608 2.6372 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3596 4.1001 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5338 4.9983 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6444 2.5429 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2986 3.1273 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6087 3.1723 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5797 3.8459 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6428 1.0509 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6493 0.7198 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0755 1.1934 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 1.9124 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5899 0.4831 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6704 0.0461 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5138 1.9375 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0746 0.1842 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 0.7912 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0505 -0.9607 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2310 -3.7120 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2853 -2.0677 3.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4254 -3.3684 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5001 -2.3795 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1529 -0.9210 3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2318 -1.3136 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 20 1 0 0 0 0
2 49 1 0 0 0 0
3 21 1 0 0 0 0
3 50 1 0 0 0 0
4 22 1 0 0 0 0
4 51 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 22 2 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one
4.2 InChl
InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2
4.3 InChlKey
KOAPDMKKECXPHX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC=C(C=C2)O)O
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 |
| 肉豆蔻 |
Nutmeg |
Semen Myristicae |
7. 相关靶点
8. 相关疾病
