3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-0.0394 1.4869 1.0652 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0838 -2.6413 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4277 1.4833 -0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2404 3.5490 0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3436 -2.2764 -1.6591 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5744 -0.4406 0.7001 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2066 0.8048 1.5546 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3665 -1.4052 0.6020 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1293 0.0032 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4059 0.8499 -0.5124 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7110 -2.5871 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9056 -0.6416 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3071 1.8454 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7497 1.5366 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2921 1.8556 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9691 0.4374 3.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 0.7329 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 -3.3389 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0539 -1.2901 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 2.5691 -2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8977 0.5052 -2.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1619 1.4435 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8687 -3.8905 1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 -2.4035 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2293 -0.5813 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2816 0.7877 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2307 2.8805 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4106 -1.2745 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3142 -0.8753 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1862 -1.8223 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1965 -0.7529 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 0.6430 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2401 0.1872 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7701 -2.2827 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0680 -3.3506 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2906 2.6373 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7101 2.0574 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0552 2.6267 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8428 -0.0503 3.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1043 -0.2215 3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 1.3319 3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1161 -4.1846 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5143 3.3041 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0166 3.1363 -3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 2.1254 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5536 -0.3183 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3514 0.9763 -3.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9399 0.0915 -3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8673 -3.1040 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7230 -4.5425 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9593 -4.4882 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 -3.1520 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5879 -1.8844 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3881 -1.9964 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 -2.9728 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3342 3.3782 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3965 -0.8612 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9357 1.0465 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
2 55 1 0 0 0 0
3 26 1 0 0 0 0
3 58 1 0 0 0 0
4 27 2 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
12 19 2 0 0 0 0
13 15 2 0 0 0 0
13 36 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 22 2 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 42 1 0 0 0 0
19 25 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dihydroxy-10a-methyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-2,4-dicarbaldehyde
4.2 InChl
InChI=1S/C23H30O5/c1-12(2)8-15-18-9-14(13(3)4)6-7-23(18,5)28-22-17(11-25)20(26)16(10-24)21(27)19(15)22/h6-7,10-15,18,26-27H,8-9H2,1-5H3
4.3 InChlKey
GCAXPYWXIWWHHT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1C2CC(C=CC2(OC3=C(C(=C(C(=C13)O)C=O)O)C=O)C)C(C)C
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 |
| 按叶 |
Eucalyptus Leaf |
Eucalyptus globulus |
| 大蓟 |
all-grass of Thistle |
Herba Cirsii Japonici;Radix Cirsii Japonici;Herba |
| 丁香 |
Clove |
Flos Caryophylli |
7. 相关靶点
8. 相关疾病
