3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-0.3914 0.0151 1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 -1.4138 1.5577 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6440 -0.9973 -0.5781 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6144 -0.1857 2.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1661 -0.1969 1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1091 -2.1737 -0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 3.3822 -0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4427 -2.6027 -2.8003 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7647 -0.5508 0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2471 -2.7489 0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6302 4.3075 -0.7709 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 0.6501 0.2230 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1733 0.1734 -0.1491 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8227 -0.5244 0.5862 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1804 0.0593 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3304 1.3564 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5003 -0.8392 0.8314 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1146 1.0257 -2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5505 -1.0844 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 -0.1959 1.4288 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0124 -0.9717 1.0465 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0504 -1.2607 -0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7251 -1.8646 -0.9248 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1803 2.2983 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6996 -1.7472 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 -2.0532 -2.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 -1.5805 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5863 4.3231 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2133 5.4005 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 1.3561 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8630 0.9799 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6377 -1.1187 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 -0.9461 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1526 0.3517 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3063 -1.8142 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9917 1.3949 -3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8331 0.8506 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0920 -1.8995 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2646 -0.3351 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5496 -2.8433 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7413 1.7765 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 2.6932 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9599 -2.6104 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7997 -1.0920 -2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 -2.7307 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5393 -1.1069 3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1152 0.6437 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9212 -3.0035 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 -2.7085 -3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6983 -0.8445 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 5.8929 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0130 6.1456 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0864 4.9712 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 20 1 0 0 0 0
4 46 1 0 0 0 0
5 21 1 0 0 0 0
5 47 1 0 0 0 0
6 22 1 0 0 0 0
6 48 1 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
8 26 1 0 0 0 0
8 49 1 0 0 0 0
9 27 1 0 0 0 0
9 50 1 0 0 0 0
10 27 2 0 0 0 0
11 28 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 25 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
28 29 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
4.2 InChl
InChI=1S/C18H24O11/c1-7(20)26-5-8-2-3-9-10(16(24)25)6-27-17(12(8)9)29-18-15(23)14(22)13(21)11(4-19)28-18/h2,6,9,11-15,17-19,21-23H,3-5H2,1H3,(H,24,25)/t9-,11-,12-,13-,14+,15-,17+,18+/m1/s1
4.3 InChlKey
GJCLXUNGVGZROH-IHSYADGBSA-N
4.4 Canonical SMILES
CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
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 |
| 预知子 |
Akebia Fruit |
Fructus Akebiae |
7. 相关靶点
8. 相关疾病
