3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-0.1197 -2.1127 0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5310 -1.6082 -1.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0753 2.5675 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4257 1.0745 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5815 0.3497 -0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0534 -0.0719 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6061 0.2179 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 -0.3027 -0.7435 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3167 -0.8309 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 1.5382 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6680 -0.5608 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0707 0.7613 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1622 1.8165 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 -0.1804 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6688 -1.6120 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9950 -1.0769 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 -1.3070 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4013 0.0851 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0567 0.7060 -1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1370 -2.6134 1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3085 3.1602 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5097 0.7513 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1642 -0.9402 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 0.4107 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4989 2.8402 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3744 -2.6480 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7828 -2.1273 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6327 -0.8539 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0839 -0.9574 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0196 -1.7335 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7026 -2.0864 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5898 1.3582 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1290 0.8013 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8794 -3.4144 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 -1.8399 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8425 -3.0300 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2567 3.7030 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5074 3.8713 1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3660 2.4114 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 30 1 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 17 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2-hydroxy-3-methylbut-3-enyl)-5,7-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C16H18O5/c1-9(2)12(17)7-11-13(19-3)8-14-10(16(11)20-4)5-6-15(18)21-14/h5-6,8,12,17H,1,7H2,2-4H3
4.3 InChlKey
RUCHZOCSENTTRO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)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
7. 相关靶点
8. 相关疾病
