3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 61 0 1 0 0 0 0 0999 V2000
1.6013 0.9638 0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 1.1432 1.5283 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9275 1.4539 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8630 1.1693 -1.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2174 -2.7913 -1.5911 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3334 -0.7632 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5354 -0.1596 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9555 -0.3270 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 -0.6401 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2067 -0.9483 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0731 0.0558 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5709 -0.4579 0.4396 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4502 -0.4195 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6540 0.2579 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 -1.0700 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9991 -0.2162 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 -0.9952 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1995 0.4568 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8466 0.2315 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4950 -1.9734 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5362 0.0445 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7531 1.6539 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1655 0.3216 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8073 -1.8859 -0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6075 -0.6678 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 3.1258 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6321 2.4374 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4143 -0.5116 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3993 -1.8567 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 0.9322 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4371 -0.3759 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 -0.5938 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9058 0.7664 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9994 -0.4674 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9856 -1.7234 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0932 -0.6782 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1519 -2.0414 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9895 -0.1157 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9961 1.1388 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6700 -0.7931 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5240 -1.5026 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5161 -0.2632 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5716 1.3434 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6196 0.0687 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7613 -0.5921 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 -2.1270 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0309 -0.0171 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0804 -1.3030 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1983 0.2188 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0989 1.5455 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 -2.8736 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5870 0.3062 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6893 -1.0351 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3565 0.5527 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5716 -0.6078 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8262 3.4226 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8767 3.6740 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 3.3705 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2385 3.3224 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5780 2.7342 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8883 2.0906 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 19 2 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 22 2 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate
4.2 InChl
InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3/t20-/m1/s1
4.3 InChlKey
JIUGZSYPFREDLG-HXUWFJFHSA-N
4.4 Canonical SMILES
CCCCCCCCCCC[C@H](CC1=CC(=O)C=C(C1=O)OC)OC(=O)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 |
| 桔梗 |
Platycodon Root |
Radix Platycodi |
| 马鞭草 |
European Verbe Herb |
Herba Verbae |
| 闹羊花 |
Yellow Azalea Flower |
Flos Rhododendri Mollis |
| 山茱萸 |
Asiatic Cornelian Cherry Fruit |
Fructus Corni |
| 腺齿紫金牛 |
Glandtooth Ardisia |
Ardisia cornudentata |
7. 相关靶点
8. 相关疾病
