3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
0.1574 -0.3498 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0861 0.9441 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7370 -2.6923 -0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4893 -2.2299 -1.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6328 0.0811 0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0211 3.3443 0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8190 1.8462 0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3978 1.0249 -1.9985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5148 -1.0752 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7602 0.0880 0.6851 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2627 -1.9180 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2210 -1.1086 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5005 -0.3297 0.1649 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1204 0.3114 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8802 0.8403 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 -1.4323 -0.5559 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7641 -1.3839 -0.2079 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3185 0.0342 -0.3444 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4273 1.0389 0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2983 -1.8858 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4028 -0.9116 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4529 2.2029 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8949 2.4742 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1751 1.0866 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2656 0.7950 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5493 -2.7933 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7986 -2.3123 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 -1.7638 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6434 -0.7605 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 -0.5261 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1326 -1.3558 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9439 -1.7785 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3982 0.2981 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 0.8461 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5015 -2.9027 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 -1.4273 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 -1.9660 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6212 -1.8833 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 -0.2853 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 -0.4511 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 2.8154 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 2.7553 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6390 2.1054 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9125 2.6266 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8535 2.7398 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8542 -2.7803 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3349 -1.9148 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5713 -0.1382 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3341 4.2515 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5323 2.3821 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 46 1 0 0 0 0
4 17 1 0 0 0 0
4 47 1 0 0 0 0
5 18 1 0 0 0 0
5 48 1 0 0 0 0
6 23 1 0 0 0 0
6 49 1 0 0 0 0
7 24 1 0 0 0 0
7 50 1 0 0 0 0
8 24 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 23 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid
4.2 InChl
InChI=1S/C16H26O8/c1-7-8(4-5-16(2,3)10(7)14(21)22)23-15-13(20)12(19)11(18)9(6-17)24-15/h8-9,11-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/t8-,9-,11-,12+,13-,15-/m1/s1
4.3 InChlKey
ITYUWPGZACWPPQ-QLDIZCGWSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1OC2C(C(C(C(O2)CO)O)O)O)(C)C)C(=O)O
4.5 lsomeric SMILES
CC1=C(C(CC[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C(=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 |
| 干地黄 |
Adhesive Rehmannia Dried Root |
Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h |
7. 相关靶点
8. 相关疾病
