3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.2706 -1.3773 0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 0.6203 -1.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 2.0660 1.5433 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9469 -1.8142 -0.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5985 -1.6266 1.6085 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8814 -1.1707 -0.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1215 0.8032 -0.0503 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4319 1.5628 0.2109 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1110 1.5771 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1823 -0.5714 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 0.6532 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 -0.7387 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3808 0.8440 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 1.2024 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5920 -1.5643 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 -0.0600 1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0156 1.0784 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0199 0.3762 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8622 -1.0071 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0860 -0.7403 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1948 0.3982 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7299 -0.5112 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5283 2.4030 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 1.7642 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1413 2.5656 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6920 -1.1777 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2465 -0.4934 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6970 0.0258 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0439 2.2810 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9064 2.8486 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4718 -2.6451 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 -0.2302 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 1.7860 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0039 0.8251 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6918 0.5814 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7426 -1.2608 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0198 -1.6569 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1056 -1.7581 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 28 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 19 1 0 0 0 0
4 36 1 0 0 0 0
5 20 1 0 0 0 0
5 37 1 0 0 0 0
6 22 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol
4.2 InChl
InChI=1S/C16H16O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,15,17-21H,7-8H2/t15-,16-/m1/s1
4.3 InChlKey
MPGFEHZDABUJFR-HZPDHXFCSA-N
4.4 Canonical SMILES
C1C(C(C2=C(O1)C=C(C=C2)O)O)(CC3=CC(=C(C=C3)O)O)O
4.5 lsomeric SMILES
C1[C@@]([C@@H](C2=C(O1)C=C(C=C2)O)O)(CC3=CC(=C(C=C3)O)O)O
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
