3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 0 0 0 0 0 0999 V2000
0.3302 2.1946 1.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1883 0.5265 -1.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0403 -0.2812 -2.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0406 1.3258 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2386 2.6321 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9078 -1.9508 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4788 -1.0172 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4567 0.3287 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8851 -2.9573 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 2.4003 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1617 -1.6966 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6278 -2.2998 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7621 2.6598 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5023 1.8150 -2.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 2.4320 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 -2.3475 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4414 1.3933 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7033 -0.2443 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1722 -1.6628 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7659 -3.1397 -1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3786 0.5408 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 1.3632 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 0.6175 2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 -0.2029 2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8910 -1.0790 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6531 -1.0866 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3302 -0.2639 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0681 1.5517 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0860 0.9251 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3410 3.1248 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6655 3.3232 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4485 -1.3703 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7373 -2.5051 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0044 0.7602 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5938 -3.6192 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 -3.6098 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9311 -1.0765 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4331 -1.9775 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6747 -2.6040 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0933 -1.7187 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0151 3.1002 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4968 2.0347 -2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1914 2.2372 -2.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6376 0.7288 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1795 1.5733 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1318 3.3309 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 -2.3896 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6472 -1.1538 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0381 -0.9189 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0316 -3.7957 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1557 -2.4577 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -3.7873 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 1.9745 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1049 0.6440 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0995 -0.8032 3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1469 -1.6922 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5413 -1.7068 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 10 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 2 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
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
22 53 1 0 0 0 0
23 24 2 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 2 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
4.2 InChl
InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+
4.3 InChlKey
GNMUGVNEWCZUAA-WOWYBKFKSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)/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 |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
| 白芷 |
Dahurian Angelica Root |
Radix Angelicae Dahuricae |
| 臭草 |
Common Rue |
Ruta graveolens |
| 大皂荚 |
Gleditsiae Fructus |
- |
| 颠茄 |
Common Atropa |
Atropa belladonna |
| 独活 |
Doubleteeth Pubescent Angelica Root |
Radix Angelicae Pubescentis |
| 多变小冠花 |
Crown Vetch |
Coronilla varia |
| 粉团花 |
Paniculate Hydrangea |
Hydrangea paniculata |
| 福寿草? |
Amur Adonis |
Adonis amurensis |
| 茴香 |
Fennel Fruit |
Foeniculum vulgare |
7. 相关靶点
8. 相关疾病
