3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-2.3469 0.5515 1.6912 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5899 0.4859 0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2450 2.9988 0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8169 -1.3389 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7048 1.3355 0.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1815 0.8606 0.9081 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6178 -0.4198 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 1.8793 -0.1854 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7587 -0.5894 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4649 -1.4647 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3074 -1.7737 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4510 2.3851 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9322 -2.6603 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 -2.8163 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 -1.8821 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 3.5758 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5324 -0.8593 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9752 0.4047 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1349 1.7855 -2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6077 -2.4582 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 1.3435 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3607 1.4236 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5308 -3.5135 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 -3.7542 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0788 -0.0667 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1829 -2.8027 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 4.4704 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6999 3.3972 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 3.7901 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9704 2.6498 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6114 -0.9328 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6907 0.9264 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 2.1394 -2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 -2.1827 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4118 -3.3331 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4954 -2.6766 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 25 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 10 1 0 0 0 0
4 20 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 21 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 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
4. 国际命名与标识
4.1 IUPAC Name
8-[(1S,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3/t13-,14-/m0/s1
4.3 InChlKey
DKEANOQWICTXTP-KBPBESRZSA-N
4.4 Canonical SMILES
CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
4.5 lsomeric SMILES
CC(=C)[C@@H]([C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)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 |
| 七国九里香? |
Omphalo-fruit Common Jasminorange |
Murraya omphalocarpa |
| 小叶九里香 |
Littleleaf Common Jasminorange |
Murraya paniculata var. exotica |
7. 相关靶点
8. 相关疾病
