3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-4.5727 0.9453 -0.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9080 -1.8139 -0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7133 -0.6065 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5642 -1.2271 1.2830 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8343 1.0457 0.4624 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4957 -0.2282 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 1.5035 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 -1.3309 -0.4039 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1156 2.2085 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3241 0.3887 0.2317 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9456 -0.7665 -0.6980 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5801 1.7800 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7959 0.6349 -0.9718 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6759 0.8050 1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6800 -0.3766 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5024 -2.2590 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1253 -0.0101 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3974 -0.6803 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1094 -0.0124 -1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 1.9416 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 2.3215 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2946 -1.9804 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0051 3.0618 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1499 2.5762 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4643 0.0312 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9925 -0.4136 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2018 2.6372 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 1.5119 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7892 1.0725 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 1.7491 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4583 0.1604 2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2855 0.3398 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8502 -1.2827 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9785 -1.8178 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0290 -3.1960 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4724 -2.5221 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7949 1.6612 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6628 -2.5071 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9685 0.4645 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0707 -0.4903 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9146 -1.0436 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 37 1 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 18 1 0 0 0 0
3 41 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 2 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,4aS,6R,7R,8R)-6,7-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C15H22O4/c1-8(14(18)19)10-4-5-15(3)7-12(16)13(17)9(2)11(15)6-10/h6,9-10,12-13,16-17H,1,4-5,7H2,2-3H3,(H,18,19)/t9-,10-,12-,13-,15+/m1/s1
4.3 InChlKey
MNLUMTSGGLOUCH-WHLPLNIVSA-N
4.4 Canonical SMILES
CC1C(C(CC2(C1=CC(CC2)C(=C)C(=O)O)C)O)O
4.5 lsomeric SMILES
C[C@H]1[C@H]([C@@H](C[C@]2(C1=C[C@@H](CC2)C(=C)C(=O)O)C)O)O
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
