3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 1 0 0 0 0 0999 V2000
2.3384 1.9061 -0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1150 2.3004 -1.5025 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9801 -2.6127 -0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5238 -0.4617 0.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7895 0.6614 -0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8201 -2.1226 0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0677 1.8815 -0.1358 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3875 2.2567 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 0.3663 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 -0.0785 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2019 1.0156 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1701 2.4608 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1759 -0.2780 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4181 0.5205 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0038 -1.2933 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5782 0.9000 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 -1.7160 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3915 -1.4168 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1728 -0.3301 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 -0.0725 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -2.3307 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 -1.5563 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8630 3.1313 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2667 2.4075 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2175 3.5453 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2048 2.2667 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 -2.1355 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1715 1.7554 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1735 3.2711 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4048 -2.3185 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 -3.4015 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 -3.2483 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8990 0.3871 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5310 0.0322 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 29 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 19 1 0 0 0 0
4 33 1 0 0 0 0
5 20 1 0 0 0 0
5 34 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 20 2 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one
4.2 InChl
InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,18-21H,5-6H2
4.3 InChlKey
HNNSUZPWERIYIL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=CC(=C(C=C2C3=C4C=CC(=O)C(=C4OCC31O)O)O)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 |
苏木 |
Sappan Caesalpinia |
Caesalpinia sappan |
7. 相关靶点
8. 相关疾病