3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
0.8266 0.2431 -0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 -1.4350 1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5751 0.4576 2.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 -1.0386 3.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7282 -0.3706 -1.7421 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1014 -1.3199 2.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4828 -1.7737 -1.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 0.6498 0.1130 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9024 -0.2324 1.3791 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1141 0.2158 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7147 2.1527 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5437 -0.6356 1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4842 -1.0067 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 -0.5434 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3857 -0.1179 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8720 0.7892 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 2.5222 0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 -0.9081 1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5969 -1.7029 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4588 -0.0827 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 -0.8564 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 -0.4454 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0127 0.1106 -1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0799 -0.7215 -1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3708 -1.1279 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5589 3.3161 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2916 -1.2329 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2832 -1.1670 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 0.5221 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5021 -1.8519 -2.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9115 3.6485 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2710 3.9427 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4681 2.4979 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9399 2.6965 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5902 1.7311 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1035 2.1381 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4630 -0.0613 3.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8589 -2.6582 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2966 0.2369 -2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6206 0.5446 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4813 -1.5577 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2871 -1.4453 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6197 1.3578 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8177 0.8620 -2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0002 0.3356 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8720 -2.7378 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5471 -2.1450 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 -1.5525 -3.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3547 -1.0848 3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 4.7312 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7025 3.2872 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0636 3.1850 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 3.2832 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 4.8832 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 4.1673 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5819 -2.6084 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 12 2 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
6 18 1 0 0 0 0
6 49 1 0 0 0 0
7 25 1 0 0 0 0
7 56 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
13 19 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
16 23 2 0 0 0 0
16 35 1 0 0 0 0
17 26 2 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
19 25 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
27 28 2 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one
4.2 InChl
InChI=1S/C25H24O7/c1-13(2)7-10-24-16-6-5-14(26)11-18(16)32-25(24,29)22(28)20-19(31-24)12-17-15(21(20)27)8-9-23(3,4)30-17/h5-9,11-12,26-27,29H,10H2,1-4H3/t24-,25-/m1/s1
4.3 InChlKey
WDKDKBZGSVJWSD-JWQCQUIFSA-N
4.4 Canonical SMILES
CC(=CCC12C3=C(C=C(C=C3)O)OC1(C(=O)C4=C(O2)C=C5C(=C4O)C=CC(O5)(C)C)O)C
4.5 lsomeric SMILES
CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C=C5C(=C4O)C=CC(O5)(C)C)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 |
| 华桑 |
Chinese Mulberry |
Morus cathayana |
| 桑白皮 |
Cortex Mori |
- |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
