3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-0.4984 0.2541 -2.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 0.8402 0.8470 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4801 2.3402 0.1862 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9970 -0.1165 1.2974 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2353 -0.6452 -0.0068 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7139 -0.8675 -0.5217 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4107 0.5912 -0.7877 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4448 -2.1604 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5797 0.4182 -0.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4914 1.8634 -0.7083 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6073 -1.9457 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9100 1.5704 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4311 -3.2791 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1966 -3.2242 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 -0.3761 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 0.9154 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3403 -1.9342 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3841 -2.6964 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0690 3.0610 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7136 -0.3306 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1085 -0.0353 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6181 1.9669 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2501 2.7001 2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9835 0.9051 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7480 -0.6354 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1324 0.8202 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5861 -1.0673 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5380 0.2047 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5611 2.1870 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 -2.2254 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2093 -1.8955 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4987 2.4921 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8589 1.3097 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9020 -4.2654 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1196 -3.2130 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4891 -3.2973 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4398 -4.0961 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 -1.1801 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6747 0.5533 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 -0.3029 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8293 1.3579 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3004 1.6595 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 -1.3013 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7433 -2.8865 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7962 -1.4788 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9108 -3.6014 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 -1.9594 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8271 -2.9521 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6141 3.9153 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0280 3.3985 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 2.8387 -2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0931 0.8840 -2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7979 -0.7724 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4395 -1.0221 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 2.0490 3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 3.0363 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8962 3.5754 2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8204 1.5653 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4855 -1.4035 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0847 1.3294 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 52 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 22 2 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 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 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 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 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
22 23 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 2 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
4.2 InChl
InChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15-,18-,19+,21+,22-/m1/s1
4.3 InChlKey
QKHCQFQIJKXMOE-UGFIEOPBSA-N
4.4 Canonical SMILES
CC1CC(C2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C)OC(=O)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=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 |
| 单叶蔓荆 |
Simpleleaf Shrub Chastetree |
Vitex rotundifolia [Syn. Vitex trifollia var. simp |
| 决明子 |
Cassia Seed |
Semen Cassiae;Semen Sene |
| 蔓荆子 |
Shrub Chastetree Fruit |
Fructus Viticis |
| 鱼香草 |
Apple Mint |
Mentha rotundifolia |
7. 相关靶点
8. 相关疾病
