3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
3.0746 -0.7112 0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7962 1.0557 0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5406 1.4650 0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4872 -0.9015 -1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9304 2.8300 0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 -3.1434 -1.2451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9239 1.8135 -1.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3689 0.9867 -0.2958 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4591 -0.5373 -0.3748 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1287 1.4280 0.4816 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1301 -1.1367 -0.8402 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8770 0.7004 -0.0087 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0313 -0.3052 -1.1866 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6156 -1.4000 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2729 -0.9563 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8882 0.2742 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8613 0.2139 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 0.8877 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9375 0.7439 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 0.8300 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1586 -2.6617 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5918 0.4161 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 -1.0268 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4384 -1.6209 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3937 0.2915 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3070 2.2088 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3197 -1.7444 2.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3755 1.4335 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7396 -0.9372 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 1.2643 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8911 -0.8190 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 1.0190 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0225 -0.7192 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5448 -2.3730 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3182 -1.4782 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2686 0.5646 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6056 1.9226 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3341 -3.0426 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9270 -3.0636 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 0.6958 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7154 -0.6717 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7352 -2.5809 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6571 1.0608 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1704 -0.4795 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4063 0.7649 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3094 1.1571 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2435 -0.5573 -2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7989 2.9964 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 3.0154 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 2.4070 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 2.2735 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2348 -1.1925 3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7137 -2.7365 2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 -1.9068 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2237 -2.7763 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 8 1 0 0 0 0
3 46 1 0 0 0 0
4 9 1 0 0 0 0
4 47 1 0 0 0 0
5 10 1 0 0 0 0
5 48 1 0 0 0 0
6 21 1 0 0 0 0
6 55 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 21 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
18 26 1 0 0 0 0
20 22 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
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 27 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one
4.2 InChl
InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3/t10-,14-,17-,18+,19-,20-/m1/s1
4.3 InChlKey
UQYNGSPDPASNLN-BLAIOOKWSA-N
4.4 Canonical SMILES
CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC3C(C(C(C(O3)CO)O)O)O)C
4.5 lsomeric SMILES
C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
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 |
| 龙葵 |
Solanum Nigrum Linn. |
- |
7. 相关靶点
8. 相关疾病
