3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-0.2340 0.3388 -0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9983 -0.7989 0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 3.7505 2.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0999 1.8201 -1.9974 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6084 0.3320 -2.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 -0.6535 0.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 -3.1838 0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0142 -1.3851 -1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5776 0.1938 0.7011 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6960 1.4676 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3168 1.3880 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 2.6180 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0432 0.1412 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 2.7074 1.0554 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6193 0.3956 -0.1316 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1066 -1.0896 1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 1.3755 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 1.8106 -1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4148 0.5497 -1.4278 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9194 0.4681 -1.1700 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2673 -0.7413 -0.3021 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3726 -0.7949 0.9385 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6662 -1.0023 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6211 -2.0561 1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2816 -2.1384 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6394 -2.2022 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5444 -3.3109 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8666 1.2125 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 1.4955 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6578 3.5824 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 2.5000 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 2.9746 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8441 1.2774 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6749 -0.9324 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1075 -1.9232 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 -1.4577 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6267 0.9053 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6222 0.8389 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 2.3771 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7807 2.7125 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 0.9972 -2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 1.9982 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1127 -0.2093 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2840 1.3971 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1647 -1.6504 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 0.0686 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3446 3.8005 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6531 -2.1073 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9410 -2.0945 2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3652 2.5098 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5584 0.2696 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7341 0.1531 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9016 -3.0246 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5128 -3.9740 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6724 -4.0365 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5126 -2.8881 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1294 -3.8201 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 47 1 0 0 0 0
4 19 1 0 0 0 0
4 50 1 0 0 0 0
5 20 1 0 0 0 0
5 51 1 0 0 0 0
6 21 1 0 0 0 0
6 52 1 0 0 0 0
7 24 1 0 0 0 0
7 54 1 0 0 0 0
8 26 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 23 2 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1
4.3 InChlKey
XTODSGVDHGMKSN-SIEIHWOKSA-N
4.4 Canonical SMILES
CC(=O)C=C=C1C(CC(CC1(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
4.5 lsomeric SMILES
CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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 |
| 胡荽子 |
Coriander Seed |
Coriandrum sativum |
| 漏芦 |
Uniflower Swisscentaury Root |
Radix Rhapontici |
| 枇杷叶 |
Loquat Leaf |
Folium Eriobotryae |
7. 相关靶点
8. 相关疾病
