3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
1.9683 -1.1406 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8529 1.9950 -0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 1.3220 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9801 2.5296 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 0.5530 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2480 0.1890 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 -0.0006 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0894 0.9310 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6107 -1.2589 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 0.0643 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 0.1240 1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4363 0.0091 -1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 -1.1135 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1017 -2.4573 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4991 -2.3579 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5934 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 0.1834 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4194 1.4393 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0181 2.0097 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9882 0.5672 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 -0.9644 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4858 0.4774 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4694 0.3747 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4506 -1.0860 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9635 0.3522 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 -3.4190 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0828 -3.2766 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4730 2.2995 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1834 -1.9210 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2714 0.2610 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 28 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 19 1 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-one
4.2 InChl
InChI=1S/C14H12O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-7,16H,1-2H3
4.3 InChlKey
KDJVHSVOXOZBDR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC2=C(O1)C=CC3=C2OC(=O)C=C3)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 |
| 冬瓜子 |
Benincasae Semen |
- |
| 甘松 |
rdostachys Root |
Radix seu Rhizoma rdostachyos |
| 欧列当 |
- |
- |
| 天山雪莲 |
Saussureae Involucratae Herba |
- |
7. 相关靶点
8. 相关疾病
