3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
2.2704 3.5151 -0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5155 -1.3582 -0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2192 -0.1007 -0.2953 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9849 -0.2989 0.6505 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2440 -1.2885 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3470 -1.6757 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4806 -2.6149 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3361 -2.8374 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 1.2579 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0059 0.8789 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3129 -0.2510 2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1554 -1.0817 -1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1899 -1.4260 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4080 2.1125 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8720 2.3805 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4699 0.5686 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4848 3.3101 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1403 0.0478 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 -0.2550 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5582 0.6476 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1972 -1.4562 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7271 -0.0748 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7852 -0.0291 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0245 -1.6645 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4850 -1.9208 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 -3.4665 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0667 -2.6277 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 -2.9963 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8105 -3.7602 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6603 1.4467 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3148 1.3269 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 -1.0718 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8008 0.6840 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3987 -0.3263 2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8383 -0.2361 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7750 -1.9676 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5640 -0.9027 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 -1.7354 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9528 -2.1906 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7239 -0.4935 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9885 1.4587 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5825 -0.1447 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5451 3.0613 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 3.8252 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3596 4.0147 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6815 -0.8399 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0827 0.8124 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4420 1.6914 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8674 -2.4291 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7409 0.1654 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,8aS)-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
4.2 InChl
InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h8,11,13,18H,5-7,9-10,12H2,1-4H3/t18-,20+/m0/s1
4.3 InChlKey
DGCSFZBBNZMTAQ-AZUAARDMSA-N
4.4 Canonical SMILES
CC1=C(C2(CCCC(C2CC1=O)(C)C)C)CCC3=COC=C3
4.5 lsomeric SMILES
CC1=C([C@]2(CCCC([C@@H]2CC1=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 |
| 柿蒂 |
calyx and receptacle of a Persimmon |
Calyx Kaki |
| 益母草 |
motherwort |
Herba Leonuri |
7. 相关靶点
8. 相关疾病
