3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
5.1073 -1.6928 1.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 -0.9749 -1.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6203 1.7204 -1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2192 -1.4217 -0.8626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9484 -2.9171 -0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9300 -1.9586 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 -0.7528 -0.1632 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9314 0.5847 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1986 1.7865 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3103 -2.1915 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0968 -3.2424 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8250 2.0503 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6871 2.1308 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 2.2629 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3032 2.4172 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 1.2987 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 0.4515 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 -0.2562 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4146 0.1531 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3164 2.0240 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5014 1.6013 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3827 -0.0321 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9677 -1.1372 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3998 -1.9039 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2056 -0.6537 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8989 0.5200 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1439 0.7846 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1292 1.6449 -1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8133 2.6837 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9902 -1.3584 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7862 -3.0755 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2497 -2.3414 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0974 -3.1010 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5599 -4.0584 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 -3.5681 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2280 -1.5653 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2721 -1.6766 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7760 2.0057 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6745 2.8182 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7751 1.3022 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9306 2.8538 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2157 2.0931 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1053 3.4915 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9977 -0.4125 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8649 2.9413 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 2.1816 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8177 0.5163 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8884 -1.5044 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 36 1 0 0 0 0
2 7 1 0 0 0 0
2 37 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one
4.2 InChl
InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1
4.3 InChlKey
QYYKWTUUCOTGNS-JIIJFUIFSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC(C(C)(C)O)O
4.5 lsomeric SMILES
C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H](C(C)(C)O)O
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 |
| 化橘红 |
Pummelo Peel |
Exocarpium Citri grandis |
| 枳壳 |
fruit of Seville orange |
Fructus Aurantii |
7. 相关靶点
8. 相关疾病
