3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-0.5581 1.4339 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8628 2.6210 0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1758 1.1277 0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0487 -1.6233 0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6375 -2.8970 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 -2.6368 0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6567 -0.6973 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4883 -0.7726 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5483 0.6207 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -0.5347 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8310 -1.4230 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 0.8448 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7904 1.2588 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 -1.5337 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9633 0.5031 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 -0.8905 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2980 -1.0602 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8972 1.7065 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3917 -0.1942 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 1.1864 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 3.2624 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 1.4290 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6050 -1.9744 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7291 0.2435 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4681 -2.1336 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7515 2.7836 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9973 1.9131 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5491 -3.2285 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 4.3424 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 3.0387 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7975 2.9509 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9105 0.5122 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0893 2.1068 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7030 1.9232 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9111 -1.0765 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8886 -2.5483 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4887 -2.5939 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7192 0.8513 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7397 0.8559 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6618 -0.3300 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
5 14 1 0 0 0 0
5 28 1 0 0 0 0
6 11 2 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
17 19 2 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
20 27 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-2,3,4,7-tetramethoxyxanthen-9-one
4.2 InChl
InChI=1S/C17H16O7/c1-20-8-5-6-10-9(7-8)12(18)11-13(19)15(21-2)17(23-4)16(22-3)14(11)24-10/h5-7,19H,1-4H3
4.3 InChlKey
MIPXRVRWIMVNPA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)OC3=C(C(=C(C(=C3C2=O)O)OC)OC)OC
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 |
| 青叶胆 |
All - grass of Mile Swertia |
Herba Swertiae |
7. 相关靶点
8. 相关疾病
