3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-5.7392 0.8810 0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5100 1.2543 2.3855 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2925 -0.3117 0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7285 1.8224 0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3551 -1.2156 -0.8536 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3068 0.0174 -0.5940 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7601 -0.3054 -0.0711 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3622 -2.1347 0.4207 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6155 -1.2107 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7776 -2.4610 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3733 1.0534 -1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0949 -0.6836 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4535 1.0181 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7013 -2.0006 -2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 -0.9913 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 2.3687 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 -3.4514 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1037 2.2011 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 0.0236 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5997 1.0695 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9660 0.5686 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 1.6056 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 0.1852 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4310 0.7016 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6816 -0.0046 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8778 0.5556 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 -1.6133 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6028 -1.5242 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1559 -0.6428 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7127 -3.0249 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 -3.1224 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9587 0.6646 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 1.2909 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1549 -0.0445 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7794 -1.5140 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 -1.3365 -2.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1337 -2.6408 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5519 -2.6696 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8254 -0.3842 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 -1.9681 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6797 -1.1753 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 2.9357 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2113 2.9778 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4634 -3.2764 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4077 -4.0108 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0259 -4.0987 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6362 3.1078 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9599 0.8846 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 -0.6390 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6702 1.2124 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1221 1.9236 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 2.5213 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5319 0.9066 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9568 -0.5938 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2591 -0.8947 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9684 0.8116 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8941 0.2564 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 53 1 0 0 0 0
2 20 2 0 0 0 0
3 24 1 0 0 0 0
3 25 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 26 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 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 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
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5S,6R,8aR)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C21H32O4/c1-14(13-18(22)25-5)9-11-20(3)15(2)10-12-21(4)16(19(23)24)7-6-8-17(20)21/h7,13,15,17H,6,8-12H2,1-5H3,(H,23,24)/b14-13+/t15-,17-,20+,21+/m1/s1
4.3 InChlKey
CCDSRPQULZAXRF-LIECZFJOSA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC(=CC(=O)OC)C)CCC=C2C(=O)O)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)CCC=C2C(=O)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
