3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
2.7857 -2.4042 0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3075 -0.4652 2.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 1.7914 0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2669 -1.2044 -1.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3760 -1.3338 -0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0639 0.9521 2.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7643 -1.0140 -2.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7095 -1.0329 -0.0209 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3830 -0.1669 1.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0930 -0.6459 -0.5965 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4440 1.3443 0.9299 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5902 -0.9539 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 0.8396 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5435 1.7270 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0994 1.5279 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 -1.3220 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1112 2.0409 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9397 -1.7375 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 1.8638 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9668 2.6791 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 -1.2251 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 -2.6234 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4807 2.3460 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1044 3.1614 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 -1.6155 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9242 -3.0139 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3613 2.9947 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1778 -2.5098 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4392 -0.5399 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8948 -1.0619 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6172 1.9003 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7870 -1.6664 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5007 0.0480 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0962 1.2055 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7448 2.7872 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 -2.6557 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0221 0.0283 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 -2.1697 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4544 1.3592 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0097 2.8288 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2755 -0.5258 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 -3.0388 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4597 2.2146 0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0122 3.6657 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2755 -1.2217 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8299 -3.7123 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2471 3.3690 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0587 -2.8139 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 36 1 0 0 0 0
2 9 1 0 0 0 0
2 37 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 10 1 0 0 0 0
4 38 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 15 2 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
22 26 2 0 0 0 0
22 42 1 0 0 0 0
23 27 2 0 0 0 0
23 43 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
25 28 2 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,5R,6S)-5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate
4.2 InChl
InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17+,18+,21-/m1/s1
4.3 InChlKey
AWCUZBLYCWUTRL-OEMYIYORSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)OCC2(C(C=CC(C2O)OC(=O)C3=CC=CC=C3)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(=O)OC[C@]2([C@H](C=C[C@H]([C@@H]2O)OC(=O)C3=CC=CC=C3)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 |
| 荜澄茄 |
Litseae Fructus |
- |
| 瘤果紫玉盘 |
Kweichou Uvaria |
Uvaria kweichowensis |
7. 相关靶点
8. 相关疾病
