3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
0.5331 -1.0064 0.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9805 -3.1871 -0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7448 0.8539 1.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8854 0.3910 -0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7139 -1.4729 2.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3029 -1.1707 1.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4116 1.3495 -0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3281 1.1733 0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 2.9098 1.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8333 2.6007 -2.2834 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8788 -1.1791 0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9552 -2.2436 -0.8197 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1600 -0.3561 0.0411 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4431 -1.4572 -2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3305 -0.3371 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 -0.2644 0.2888 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0849 1.0010 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 -3.0340 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6938 -0.1758 0.6448 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9581 1.4862 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 -1.0430 1.0326 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2023 -0.2648 0.9163 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2980 0.4603 -0.4261 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0209 1.2562 -0.7058 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2954 1.8167 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0449 1.8937 -2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -1.6611 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 -0.9119 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6021 -1.0083 -2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0040 -2.0776 -2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3782 -0.5154 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 0.6223 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 0.1393 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 -2.4003 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8783 -3.8093 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3407 -3.5532 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 0.6206 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0871 -3.8013 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8730 2.4318 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9254 -1.9479 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 0.4388 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4775 -0.2680 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 2.0574 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1110 1.1281 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8801 2.5923 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6839 -0.6835 2.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2206 -1.8209 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2555 2.0084 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1602 1.6906 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 2.9937 -3.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 38 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 21 1 0 0 0 0
5 46 1 0 0 0 0
6 22 1 0 0 0 0
6 47 1 0 0 0 0
7 23 1 0 0 0 0
7 48 1 0 0 0 0
8 25 1 0 0 0 0
8 49 1 0 0 0 0
9 25 2 0 0 0 0
10 26 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
17 25 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
4.2 InChl
InChI=1S/C16H24O10/c1-16(23)3-2-6-7(13(21)22)5-24-14(9(6)16)26-15-12(20)11(19)10(18)8(4-17)25-15/h5-6,8-12,14-15,17-20,23H,2-4H2,1H3,(H,21,22)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
4.3 InChlKey
VLCHQFXSBHIBRV-NJPMDSMTSA-N
4.4 Canonical SMILES
CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
C[C@@]1(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)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 |
| 地黄 |
Radix Rehmanniae |
- |
| 管花肉苁蓉 |
Tubeshaped Flower Cistanche |
Cistanche tubulosa |
| 花叶假杜鹃 |
- |
Barleria lupulina |
| 梅花 |
Plum Flower |
Flos Mume |
| 肉苁蓉 |
Desertliving Cistanche |
Herba Cistanches |
7. 相关靶点
8. 相关疾病
