3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
0.3496 -0.6335 -0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0509 -2.3940 -0.1981 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4755 2.3349 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1170 0.1563 -0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0156 3.2042 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6607 -0.9967 0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5341 0.9000 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9998 -0.3871 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2179 0.4470 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9174 1.0913 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6163 2.0484 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 -1.4935 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6452 0.0691 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8260 1.7306 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 -1.3066 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7640 -0.0171 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5762 0.8791 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0706 -1.1012 -0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9242 0.5212 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4187 -1.4591 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3455 -0.6480 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4646 -2.9453 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4346 -2.4986 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 2.5736 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2852 1.7856 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 -1.7476 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6359 1.1590 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7413 -2.3700 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7898 3.0192 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3043 1.1108 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0223 -2.2055 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5983 -3.2969 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1195 -3.7973 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1576 -0.3231 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 10 1 0 0 0 0
3 29 1 0 0 0 0
4 16 1 0 0 0 0
4 30 1 0 0 0 0
5 11 2 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 24 1 0 0 0 0
15 16 2 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C16H12O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
4.3 InChlKey
UWARRXZVZDFPQU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)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 |
| 珍珠梅 |
Ural Falsespiraea Equivalent plant: Sorbaria arbor |
Sorbaria sorbifolia |
7. 相关靶点
8. 相关疾病
