3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-0.4057 -3.4097 -1.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 0.8526 -4.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 2.0004 1.7929 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 0.5935 3.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2945 -0.9873 -1.0076 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0440 0.2266 -0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8713 0.0655 1.2371 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0465 -2.3392 -0.3308 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5609 -1.2817 1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7542 -2.4644 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 -0.7541 -2.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6212 1.1876 2.2535 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3048 1.5311 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1336 0.4851 -3.0565 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5449 -2.5544 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3578 1.6584 -2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5057 1.0064 3.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 1.2036 2.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6716 2.9800 -2.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3705 -1.0220 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0229 0.2276 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9373 0.0760 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 -1.3217 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2213 -1.4530 2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8228 -2.5617 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4933 -3.3962 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5045 -0.6347 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 -1.6223 -3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8837 2.1662 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4365 2.4286 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0907 0.2355 -3.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0955 -2.6147 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7181 -3.5119 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 -1.7669 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2071 -4.2502 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4723 1.9147 4.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5515 0.8407 3.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 0.1925 4.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5345 2.8803 -3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9131 3.7528 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 3.3366 -3.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8644 0.0904 -4.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 2.0213 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 35 1 0 0 0 0
2 14 1 0 0 0 0
2 42 1 0 0 0 0
3 18 1 0 0 0 0
3 43 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,4R,4aR,6S,8aR)-4,6-dihydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
4.2 InChl
InChI=1S/C15H24O4/c1-8-6-11-10(9(2)14(17)18)4-5-15(3,19)12(11)7-13(8)16/h6,9-13,16,19H,4-5,7H2,1-3H3,(H,17,18)/t9?,10-,11-,12+,13-,15+/m0/s1
4.3 InChlKey
COAQKOGOEILNMA-WLCDGYCFSA-N
4.4 Canonical SMILES
CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2C[C@@H]1O)(C)O)C(C)C(=O)O
4.5 lsomeric SMILES
-
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 |
| 野菊 |
Indian Wild Chrysanthemum Equivalent plant: Chrysa |
Chrysanthemum indicum |
| 野菊花 |
Wild Chrysanthemum Flower |
Flos Chrysanthemi Indici |
7. 相关靶点
8. 相关疾病
