3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-4.7493 -2.4633 0.9057 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3550 -0.7462 -0.4782 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9464 -2.5371 0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3497 -0.4574 -0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 1.4139 0.1989 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8141 0.0154 0.2035 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3996 0.1008 0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7150 2.3903 -0.8232 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9384 1.1682 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2295 2.5144 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 -0.8696 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4441 1.2113 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0652 -1.2343 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0047 2.0250 1.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8221 0.4300 1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 -2.2846 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 3.7975 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4241 -2.2990 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 0.2547 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5182 -1.4278 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5701 0.0633 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4074 1.3143 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1527 -1.0999 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5892 -1.2800 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4868 -0.5368 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5677 1.9738 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0047 1.3525 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 0.7999 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6541 3.1646 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4529 3.0067 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 -0.9872 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 -0.4098 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5551 0.8792 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9659 2.1746 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 2.7116 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0677 1.2597 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8892 2.6243 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 1.4302 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3925 -0.2866 2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9110 0.3964 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4288 -2.8465 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8110 -2.8043 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 4.2989 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6150 4.4249 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9534 3.7783 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 -3.2193 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0809 0.6224 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6360 -0.7297 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4141 1.1249 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 2.0240 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4764 1.8085 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7080 -2.6291 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 -2.0026 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8954 -2.7129 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 52 1 0 0 0 0
2 20 2 0 0 0 0
3 24 1 0 0 0 0
3 54 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 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 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 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,5S,6R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H30O4/c1-13(12-17(21)22)8-10-19(3)14(2)9-11-20(4)15(18(23)24)6-5-7-16(19)20/h6,12,14,16H,5,7-11H2,1-4H3,(H,21,22)(H,23,24)/b13-12+/t14-,16+,19+,20+/m1/s1
4.3 InChlKey
FMWSHZRIJXQMOO-ADZBGDIPSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2([C@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CCC=C2C(=O)O)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
