3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
2.1190 -1.9184 0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7895 1.0560 0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6342 1.7240 0.8796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1054 -1.1500 -0.2070 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4832 0.0765 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 -1.5849 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9345 -2.2692 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 0.3245 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 -0.6754 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5372 -0.7018 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4984 1.5631 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9265 -0.4243 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2607 -1.0558 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8368 0.4534 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8051 1.8072 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5169 0.8154 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3053 -0.2377 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 1.2715 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6155 0.9260 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 -0.8916 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1220 0.9627 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 -0.0656 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6477 -2.6232 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3380 -1.5734 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 -3.1694 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2130 -2.5438 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9534 2.3470 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 -1.2020 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 -1.9586 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 0.7294 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2609 2.7743 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8691 -0.5176 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1192 2.1758 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1308 0.2614 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0312 1.3336 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 19 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol
4.2 InChl
InChI=1S/C16H16O3/c17-14-4-1-11(2-5-14)7-12-8-13-3-6-15(18)9-16(13)19-10-12/h1-6,9,12,17-18H,7-8,10H2
4.3 InChlKey
GXMQROMLTBPBKV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(COC2=C1C=CC(=C2)O)CC3=CC=C(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 |
| 龙血树 |
Dragontree |
Dracaena draco |
7. 相关靶点
8. 相关疾病
