3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-3.8658 -1.3632 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1908 -3.3954 -0.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7488 1.2151 -0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8097 0.4106 0.6514 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1068 1.4059 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2146 0.1625 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2228 1.6659 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 2.7117 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0489 2.9412 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1574 -0.7807 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9213 0.5923 2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2482 1.5999 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5220 1.2653 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6208 -1.0893 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 -2.0166 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 -0.5133 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 -2.2566 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3229 -0.0735 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5961 -3.2207 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7834 0.1827 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7130 -0.7364 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4365 1.3504 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9087 -0.0576 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 1.4595 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 1.9213 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 2.7330 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0852 3.5822 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 3.5709 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9361 3.5251 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 1.2305 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 -0.3701 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 1.0314 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7698 0.7623 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8244 2.5038 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2732 1.6969 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0672 2.2160 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1439 0.5337 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4669 0.9714 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 -1.4023 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7632 0.2425 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 0.8144 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 -0.8640 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6504 -2.9798 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2720 -3.7503 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5248 -3.9109 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9226 -2.3231 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 -1.7632 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1459 2.3201 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9113 -0.3245 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 46 1 0 0 0 0
2 17 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 2 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one
4.2 InChl
InChI=1S/C20H26O3/c1-13-15(7-6-14-8-11-23-12-14)20(4)10-5-9-19(2,3)18(20)17(22)16(13)21/h8,11-12,22H,5-7,9-10H2,1-4H3/t20-/m1/s1
4.3 InChlKey
OOJGVMFNPNJNFV-HXUWFJFHSA-N
4.4 Canonical SMILES
CC1=C(C2(CCCC(C2=C(C1=O)O)(C)C)C)CCC3=COC=C3
4.5 lsomeric SMILES
CC1=C([C@]2(CCCC(C2=C(C1=O)O)(C)C)C)CCC3=COC=C3
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 |
| 益母草 |
motherwort |
Herba Leonuri |
7. 相关靶点
8. 相关疾病
