3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 46 0 1 0 0 0 0 0999 V2000
0.1144 -3.0053 -0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4305 -3.6264 -0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8474 1.1248 -0.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4094 -1.1251 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3158 2.7771 -0.1593 N 0 0 2 0 0 0 0 0 0 0 0 0
1.1832 1.8739 0.1724 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5524 0.3868 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 2.1288 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 -0.0045 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5116 -0.5817 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5047 2.3955 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0076 1.0291 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1793 1.2085 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9002 -0.1320 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 -1.9121 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2649 -1.3568 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2495 -2.2804 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0008 4.1842 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4979 1.6871 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9836 -0.9542 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5191 0.8323 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 -0.4493 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0702 -4.0794 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4069 -0.1211 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 2.0502 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2367 1.9692 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3752 3.1629 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2825 2.3862 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3172 3.1166 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8030 0.7031 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4416 1.1107 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3037 -1.6703 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8753 4.8181 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6813 4.3442 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2222 4.5580 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7080 2.7025 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8462 -1.9678 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 -4.6319 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 -4.7579 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0888 -0.5062 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9782 0.0688 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 13 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 16 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,16,18(22)-hexaene
4.2 InChl
InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3/t13-/m0/s1
4.3 InChlKey
GKEOKAJRKHTDOS-ZDUSSCGKSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C4=C2C1CC5=CC6=C(C=C54)OCO6)OCO3
4.5 lsomeric SMILES
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC6=C(C=C54)OCO6)OCO3
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 |
| 美丽新木姜子 |
Beautiful Newlitse |
Neolitsea pulchella |
| 无叶藤 |
Filiform Cassytha |
Cassytha filiformis |
| 月桂叶 |
Grecian Laurel Leaf |
Laurus nobilis |
7. 相关靶点
8. 相关疾病
