3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
3.9341 -1.5546 0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 -1.3042 -1.8494 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 -0.7026 -0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 -3.2762 -1.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1893 -0.6697 2.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0394 3.5874 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3640 3.1688 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7020 4.3275 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7038 2.4384 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4933 3.4822 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8304 1.1224 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 2.2391 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7677 0.0860 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 1.4532 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 -1.1701 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 0.4241 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 1.7555 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6286 -1.9546 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9899 -0.3027 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3772 1.0288 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2439 -0.0002 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2542 -2.9779 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8421 -1.6656 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0938 -3.7121 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3183 -2.3999 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6926 -3.4232 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0179 2.7199 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8296 4.2506 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3994 4.0659 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 2.5343 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 4.6614 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7538 5.2320 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5102 3.1097 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8775 2.2355 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3786 4.1321 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3932 3.2009 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 1.3195 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8259 0.7027 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9136 2.5370 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 1.5671 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7655 0.5008 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 -0.2059 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 0.1921 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3727 2.5563 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3483 1.2753 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2044 -4.5097 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9416 -2.1845 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 -3.9937 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9096 -1.3779 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8006 -2.7177 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 -0.6086 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1231 -0.3547 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 19 1 0 0 0 0
2 49 1 0 0 0 0
3 21 1 0 0 0 0
3 52 1 0 0 0 0
4 22 1 0 0 0 0
4 50 1 0 0 0 0
5 23 1 0 0 0 0
5 51 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 44 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one
4.2 InChl
InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
4.3 InChlKey
HCOZRFYGIFMIEX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)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
