3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
-1.1200 -1.7119 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 2.3659 0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2646 -1.5307 0.8571 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2245 -0.2887 -0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9522 2.2226 0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8084 -2.1167 -0.5111 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 0.4310 0.1251 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1446 1.1902 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 -0.9691 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2879 1.1526 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4894 0.3037 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5094 0.8193 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3352 -1.0793 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7624 0.8786 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1954 -0.2372 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0574 1.5474 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8798 0.0656 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4549 -1.8847 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4423 -0.5394 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7262 -1.3121 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9905 0.1699 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3221 1.2205 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2478 0.6691 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3916 -1.3664 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 0.3647 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0916 1.0204 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 2.2753 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7927 -1.5474 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 -0.9480 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7835 -0.7996 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5075 2.3692 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 -2.9586 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7573 1.7765 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3390 1.3389 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0410 -0.0787 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4592 1.2226 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5404 -2.2995 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2854 -1.1694 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8749 2.4805 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5087 -3.0380 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 2 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 20 1 0 0 0 0
6 40 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
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 22 2 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
21 22 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C18H16O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-6,11,19-20H,4,7-8H2,1H3
4.3 InChlKey
QBRLTNYECODTFP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1O)OCC(C2=O)CC3=CC4=C(C=C3)OCO4)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 |
| 寸冬 |
Root of Dwarf Lilyturf. |
Radix Ophiopogonis |
| 连心麦冬 |
Root of Dwarf Lilyturf. |
Radix Ophiopogonis |
| 麦冬 |
Liriope Equivalent plant: Liriope spicata var prol |
Ophiopogon japonicus |
7. 相关靶点
8. 相关疾病
