3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
0.8254 -1.0321 0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5738 -3.3883 -0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5432 0.7684 1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 0.4284 -0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0264 -1.3911 2.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5976 -0.9647 1.0140 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1235 0.8392 0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5839 1.5567 -0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2247 2.6512 1.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 2.6318 -2.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5738 -1.3237 0.2932 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5937 -2.3990 -0.8145 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8920 -0.5654 0.0266 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1135 -1.6463 -2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0563 -0.5662 -1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 -0.3500 0.2840 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8854 0.7983 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2890 -3.1295 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 -0.1463 0.6499 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7856 1.3413 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 -0.9540 1.0383 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4543 -0.1133 0.9212 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5146 0.6147 -0.4218 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2005 1.3474 -0.7019 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1342 1.5553 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1933 1.9843 -2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4165 1.4529 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6281 -1.8012 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 -1.1506 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6401 -2.3018 -2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2932 -1.1620 -2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8136 0.4025 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0929 -0.7967 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2570 0.0518 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4874 -2.4632 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 -3.6171 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4457 -3.9255 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7827 0.6416 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4644 -3.0115 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7475 2.2937 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2705 -1.8541 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5254 0.5950 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7288 -0.1165 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0290 2.1417 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3043 1.2320 -2.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9823 2.7326 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2048 -1.9097 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3866 -0.4036 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7623 1.8262 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2501 1.9634 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1152 0.7800 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3884 2.4022 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7561 1.6061 1.1658 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 39 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 47 1 0 0 0 0
6 22 1 0 0 0 0
6 48 1 0 0 0 0
7 25 1 0 0 0 0
7 27 1 0 0 0 0
8 23 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 28 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 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
17 25 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 40 1 0 0 0 0
21 22 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 24 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (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-carboxylate
4.2 InChl
InChI=1S/C17H26O10/c1-17(23)4-3-7-8(14(22)24-2)6-25-15(10(7)17)27-16-13(21)12(20)11(19)9(5-18)26-16/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1
4.3 InChlKey
XBGJTRDIWPEIMG-DUMNYRKASA-N
4.4 Canonical SMILES
CC1(CCC2C1C(OC=C2C(=O)OC)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)OC)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 |
| 来江藤 |
Hance Brandisia |
Brandisia hancei |
| 四齿四棱草 |
Fourteech Schnabelia |
Schnabelia tetradonta |
| 玉叶金花 |
Mussaenda |
Mussaenda hirsutissim |
7. 相关靶点
8. 相关疾病
