3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
1.2552 0.5810 1.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1884 0.4458 -1.7457 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7264 1.7414 0.4039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6352 1.3361 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5119 0.2313 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 2.2897 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5532 2.8236 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4468 0.0538 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2044 0.5788 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7306 1.7496 -1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8628 -0.1839 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6437 -1.1863 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 -1.0719 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9795 -1.5729 -1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4156 -0.0312 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1034 -1.6754 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8626 -1.1555 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 -1.4517 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1827 -2.0447 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5805 -2.8773 1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 -0.0538 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3852 0.3518 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5616 1.7720 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2823 -0.6502 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1570 2.2010 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2633 0.9671 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0476 -0.6312 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0531 0.5859 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2048 3.1664 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 2.4577 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5212 3.0987 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0874 3.7304 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3056 2.1718 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 0.4117 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3016 -1.4740 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9188 -2.6072 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1834 -0.9559 -2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 -1.6273 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0459 -2.2023 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0746 -1.7197 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0861 -3.0846 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 -1.7540 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9066 -2.0154 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1539 -3.5434 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2166 -2.5734 2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 -3.4600 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4316 0.7114 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9827 -0.1085 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7200 2.0765 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4879 1.8793 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6109 2.4631 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9543 -0.3660 2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5719 -1.6663 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2622 -0.6664 2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
2 15 1 0 0 0 0
2 48 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 10 2 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dimethylchromen-5-ol
4.2 InChl
InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-19-20(23)14-18(4)15-21(19)24-22/h8,10-11,13-15,23H,6-7,9,12H2,1-5H3/b17-10+/t22-/m1/s1
4.3 InChlKey
WQOSNKWCIQZRGH-IHSQGBLNSA-N
4.4 Canonical SMILES
CC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)CCC=C(C)C)O
4.5 lsomeric SMILES
CC1=CC(=C2C=C[C@@](OC2=C1)(C)CC/C=C(\C)/CCC=C(C)C)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 |
| 卷柏 |
aal-grass of Tamariskoid spikemoss |
Herba Selaginellae |
| 满山红 |
Dahurian Rhododendron Leaf |
Folium Rhododendri Daurici |
7. 相关靶点
8. 相关疾病
