3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-3.0091 2.2356 0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 2.2970 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1476 -3.0376 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4834 1.2872 -0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0743 2.5347 -0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6350 -1.4709 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2534 0.7188 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6170 0.2522 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -1.1417 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9245 0.4018 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0067 -0.9922 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3903 1.0749 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 -1.8150 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8693 0.8779 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7049 -1.9100 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 -1.2825 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0946 1.1700 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2591 -1.6180 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0329 0.1086 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3406 0.5424 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4226 -0.8485 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1871 -2.1202 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0945 2.8625 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0410 1.6538 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1925 -1.7807 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6499 -2.9959 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3423 -2.7020 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 -3.1910 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7747 -1.9014 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7989 -1.9240 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 2.8698 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1212 1.6797 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0827 2.6932 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 2.4941 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9552 3.9384 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9407 2.2474 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3212 0.7631 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3336 2.2602 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3490 -0.8685 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5408 -2.4699 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1600 -2.2650 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 23 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 17 1 0 0 0 0
5 31 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 19 1 0 0 0 0
7 32 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
14 19 2 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
20 21 2 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,7-dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3
4.3 InChlKey
CFLNHFUPWNRWJA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)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 |
| 化橘红 |
Pummelo Peel |
Exocarpium Citri grandis |
| 决明子 |
Cassia Seed |
Semen Cassiae;Semen Sene |
7. 相关靶点
8. 相关疾病
