3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-1.8345 -2.8287 0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 0.2858 -1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9244 0.3996 0.7484 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4834 0.9552 1.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 -0.8036 -0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9920 3.4316 0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6324 2.6032 1.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4160 1.7563 1.6964 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3021 -0.0084 -0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 3.4166 -2.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7297 -3.8727 -0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4432 -2.7632 -1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3462 -0.4611 0.5835 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2554 -1.6013 0.0764 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2102 0.8230 0.5097 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6674 0.3183 0.4062 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6073 -1.1854 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 -0.3143 -0.1025 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8225 1.6923 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 -1.8022 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8344 1.3833 -1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2207 0.5007 0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1201 1.2656 1.1306 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5513 2.9379 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 1.2896 0.6447 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0414 -0.1077 0.2426 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0322 -0.7725 -0.6966 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6735 -3.8839 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -2.2114 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1062 -5.0984 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7289 4.6561 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1460 -0.6580 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0540 1.3896 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1047 0.5114 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4732 -1.6659 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6729 -1.4094 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4193 -1.3271 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3821 -2.2477 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1213 -2.4552 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 -0.8598 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 1.9551 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 1.0606 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4611 1.9103 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 0.8270 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6918 1.9967 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1834 -0.7239 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9560 -0.2216 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4598 -2.8287 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3928 -2.2649 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7053 2.5538 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0129 -4.9193 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1344 -5.3427 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7802 -5.9459 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3182 1.1538 2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9143 0.4362 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6328 4.5145 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 4.9433 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1032 5.4476 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 -2.7056 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 28 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 43 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 31 1 0 0 0 0
7 23 1 0 0 0 0
7 50 1 0 0 0 0
8 25 1 0 0 0 0
8 54 1 0 0 0 0
9 26 1 0 0 0 0
9 55 1 0 0 0 0
10 24 2 0 0 0 0
11 28 2 0 0 0 0
12 29 1 0 0 0 0
12 59 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 30 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-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-carboxylate
4.2 InChl
InChI=1S/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1
4.3 InChlKey
ARFRZOLTIRQFCI-NGQYDJQZSA-N
4.4 Canonical SMILES
CC(=O)OC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)C
4.5 lsomeric SMILES
CC(=O)O[C@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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. |
- |
石落子 |
Dill Fruit |
Anethum graveolens |
紫菀 |
root of tatarian aster |
radix asteris |
7. 相关靶点
8. 相关疾病