3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
-5.4698 0.9401 -0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1805 -1.2600 0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1964 -2.5705 -0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6780 2.2601 -0.6812 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4209 1.8657 0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5202 -0.6705 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1825 -0.2928 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 -0.2243 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9257 -0.1187 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9026 -0.0393 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 1.1177 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1040 0.9264 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 -1.1657 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3273 -1.5212 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 -0.1534 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1432 1.2065 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9942 -1.4961 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8841 -2.4794 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0316 -0.0750 1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0991 -0.4911 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1091 2.2613 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4967 2.1626 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 -1.4307 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2284 0.9451 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3356 -1.6023 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6167 0.7742 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1700 -0.4966 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7704 2.2445 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1901 -0.6166 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8260 -2.4702 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 -2.4024 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9468 -2.6898 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2985 -3.2860 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3949 0.1130 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6723 0.8080 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6700 -0.9380 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7410 0.3846 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5113 -0.6044 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7402 -1.3729 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 3.2331 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1024 3.0561 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 1.9527 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7618 -2.5986 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3171 1.4386 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8744 2.5026 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4170 3.1246 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0466 0.3609 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8276 -1.4099 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2590 -0.7673 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 16 2 0 0 0 0
5 26 1 0 0 0 0
5 28 1 0 0 0 0
6 27 1 0 0 0 0
6 29 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 17 1 0 0 0 0
9 11 2 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 23 1 0 0 0 0
15 24 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one
4.2 InChl
InChI=1S/C23H20O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10H,11H2,1-4H3
4.3 InChlKey
NGQVFILFHVPLFE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)C
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 |
| 核桃仁 |
English Walnut Seed |
Semen Juglandis |
| 灰叶根 |
Purple Tephrosia Root |
Tephrosia purpurea |
| 姜黄 |
rhizome of Common Turmeric |
Rhizoma Curcumae longae |
7. 相关靶点
8. 相关疾病
