3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 0 0 0 0 0 0999 V2000
-0.0962 2.1589 -0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 -0.5983 -0.8475 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 3.2855 -0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9762 -3.7580 1.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0910 0.7033 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2833 -0.7976 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6424 1.1141 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 1.9892 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7291 -1.1747 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 2.4678 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 0.4930 2.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 1.3600 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4223 -1.3179 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0767 -0.0261 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4622 1.9330 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4626 -0.2660 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2055 -0.8391 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 1.1200 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8737 -1.0996 -1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8748 -1.7131 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6396 -1.1138 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6420 -2.4304 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1892 -2.0215 -0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9206 3.7899 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8815 -3.2587 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5420 1.2664 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6419 1.0008 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6959 -1.1069 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8848 -1.3794 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5589 2.4220 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2541 -1.3429 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0490 2.0715 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5921 3.5585 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6393 0.2455 3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1953 1.1590 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4282 -0.4324 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1373 -1.9151 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 1.5139 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8470 -0.7254 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8885 -2.0374 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4830 -0.3639 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2420 -1.8674 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4912 -0.9337 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0261 -2.6470 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5954 -0.6249 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7192 -2.9617 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1382 -2.4901 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 -2.3951 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2385 -2.3016 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5740 3.5543 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3405 3.4613 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 4.8813 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8271 -4.1053 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7850 -2.6813 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7773 -4.3076 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 25 1 0 0 0 0
4 55 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 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 13 2 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dimethoxyphenyl]prop-2-en-1-ol
4.2 InChl
InChI=1S/C21H30O4/c1-16(2)8-6-9-17(3)11-13-25-21-19(23-4)14-18(10-7-12-22)15-20(21)24-5/h7-8,10-11,14-15,22H,6,9,12-13H2,1-5H3/b10-7+,17-11+
4.3 InChlKey
MWNIFFJAKKQUJF-NRHDHWSESA-N
4.4 Canonical SMILES
CC(=CCCC(=CCOC1=C(C=C(C=C1OC)C=CCO)OC)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/COC1=C(C=C(C=C1OC)/C=C/CO)OC)/C)C
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 |
| 莲叶橐吾 |
Waterlilyleaf Goldenray |
Ligularia nelumbifolia |
7. 相关靶点
8. 相关疾病
