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
-4.7988 -2.6692 0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4882 -1.6322 1.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2630 -1.1113 -0.9567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 -0.0729 -0.3436 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6048 0.4440 0.4273 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9421 -0.3558 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0689 0.6688 0.2864 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1941 -1.6032 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6537 -1.8752 0.3724 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7473 1.9797 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4680 -2.3784 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 0.2061 -1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5016 2.7061 0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 2.1825 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2939 0.1521 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9788 0.0426 1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6252 -0.0621 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4318 0.8099 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6010 3.0244 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7804 0.3151 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3604 1.0862 -1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4800 -0.7016 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8136 -1.1555 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3783 0.2653 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0858 0.4489 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 -1.8035 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3909 -2.0154 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4209 -2.0694 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5973 2.3410 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9408 2.2730 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6972 -2.3461 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3072 -3.4419 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1487 -0.3456 -2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5025 1.2647 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4323 -0.1088 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4202 2.5701 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6245 3.7828 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3656 -0.9316 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4190 0.3362 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8940 -0.5554 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2916 1.0869 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5691 -0.0931 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7227 1.0117 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6410 -0.4760 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1057 -0.5091 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3235 0.5204 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4572 1.8974 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4408 -2.5646 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 2.7078 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 4.0905 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9677 2.1088 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0925 0.6075 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4469 1.1971 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0694 -1.2240 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3867 -1.9445 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 48 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 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 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 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 49 1 0 0 0 0
19 50 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,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h12,15-17,21H,2,6-11H2,1,3-5H3,(H,22,23)/b13-12+/t15-,16-,17-,20+/m0/s1
4.3 InChlKey
LNWOKEZJIRLIDO-ZJGHDVHGSA-N
4.4 Canonical SMILES
CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCC(C2(C)C)O)C
4.5 lsomeric SMILES
C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C
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
