3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-1.9472 -0.9653 -2.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3588 0.8373 -0.7448 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0229 -1.0248 0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2213 -0.5495 -0.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4757 0.5556 0.7813 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6095 -0.1288 -0.7186 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4824 1.9232 0.0093 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4908 1.2812 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 2.3252 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3461 -1.9410 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0033 0.1138 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7469 -0.2764 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0609 0.7272 2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9672 -1.0832 -1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5219 -2.0963 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1568 3.1083 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6781 -1.1808 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6730 -0.0576 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9996 0.5419 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1198 -0.4677 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3425 -1.9561 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1770 0.3650 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5910 -0.0512 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6033 -0.7114 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0568 1.8265 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4632 1.6349 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 1.2657 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8661 3.2833 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5418 2.4839 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4222 -2.2332 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 -2.6957 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5550 0.8448 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 -0.8198 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 -0.1920 2.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5089 1.4785 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 1.0398 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9241 -0.8153 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0444 -2.1311 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 -1.9473 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8780 -3.1331 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4088 3.3879 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1907 2.9040 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1812 3.9904 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5128 -1.2838 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7012 0.8740 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2223 -0.8049 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7971 1.6034 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7837 0.2479 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4118 0.4155 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2880 -0.4287 -3.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5180 -2.5130 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3986 -2.2591 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 -2.2879 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 1.4329 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3116 0.6076 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 50 1 0 0 0 0
2 23 1 0 0 0 0
2 55 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 10 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-5-[(1S,2R,4aR,8aR)-4a-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-14(12-18(22)23)8-10-19(4)15(2)9-11-20(13-21)16(3)6-5-7-17(19)20/h6,12,15,17,21H,5,7-11,13H2,1-4H3,(H,22,23)/b14-12+/t15-,17-,19+,20+/m1/s1
4.3 InChlKey
PVBKHWHXNRGSBL-CMOYGFMLSA-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)CO
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
