3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-1.0547 -0.1180 0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9226 2.1695 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0620 1.9961 1.7408 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1928 -1.1295 -0.4431 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2510 -0.4810 -0.7358 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0180 -2.2974 0.5900 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9335 -1.5843 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9988 -0.1608 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 -0.0773 -0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1013 0.8585 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 0.9361 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3906 -1.2820 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 -1.7684 1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 1.5786 -1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 -1.4803 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 1.3233 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6472 -0.7572 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4316 0.0041 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 1.2475 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 -3.1269 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 0.4693 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 2.2004 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5181 1.4797 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6959 -3.0185 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 -1.0034 -2.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 -2.6357 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4987 1.5499 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 0.7227 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9534 -1.1019 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8759 -2.1277 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9603 -2.6105 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 -1.3130 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7458 1.2879 -2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 2.6557 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 -1.7458 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2977 -2.4074 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 -1.0896 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1925 0.5387 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1838 2.2142 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1445 -0.4785 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1732 -0.5117 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3983 -0.3334 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5720 1.6258 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2712 1.2199 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0725 -2.5118 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 -3.8822 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6249 -3.6725 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1881 0.3363 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7304 -0.4820 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1681 1.2057 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 2.5906 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 2.0007 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3006 3.0023 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 17 2 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 23 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
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C20H30O3/c1-14-6-7-15-17(2,3)8-5-9-18(15,4)20(14)11-10-19(23-20)12-16(21)22-13-19/h7,14H,5-6,8-13H2,1-4H3/t14-,18+,19+,20-/m1/s1
4.3 InChlKey
QEPRSDWQVDZILJ-QRKUABHPSA-N
4.4 Canonical SMILES
C[C@@H]1CC=C2[C@@]([C@@]13CC[C@]4(O3)CC(=O)OC4)(CCCC2(C)C)C
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
7. 相关靶点
8. 相关疾病
