3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-1.6802 -0.1961 1.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5709 0.2118 0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5873 -1.0553 1.8607 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3934 2.2798 -0.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7601 0.3169 -0.3772 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0542 -0.2814 0.3095 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3172 0.6511 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -0.6585 -0.0269 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4933 1.7260 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3451 -1.7120 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9002 2.0496 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7065 2.6510 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 0.4434 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1542 -2.6459 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8735 -2.0712 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8284 -0.1383 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 0.7834 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3307 0.0823 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9472 -0.6403 0.4626 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1254 -2.7862 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 -0.1287 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6537 0.6241 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5192 -0.3963 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1052 0.8907 -0.9567 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7706 -0.4091 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5503 -0.7299 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 1.6329 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6913 2.2379 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2047 -2.1423 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 -1.7036 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7462 2.7459 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 1.9804 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 2.8948 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4438 3.6036 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 -0.4968 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9177 0.7557 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5948 1.1957 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0266 -2.8129 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3806 -3.6244 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0335 -0.3534 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 0.9521 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3610 -0.1937 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5341 1.3276 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0209 1.3388 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7910 -0.8478 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1460 0.7928 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8510 -0.1181 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 -1.7356 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8006 -2.4284 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4292 -3.7848 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2894 -0.6613 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 1.0010 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5833 0.4521 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2850 2.4006 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 51 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 23 2 0 0 0 0
4 24 1 0 0 0 0
4 54 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 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
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 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
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
24 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
4.2 InChl
InChI=1S/C20H30O4/c1-12-6-7-16-19(2,3)8-5-9-20(16,4)14(12)11-15(21)13-10-17(22)24-18(13)23/h10,14-17,21-22H,1,5-9,11H2,2-4H3/t14-,15+,16-,17?,20+/m0/s1
4.3 InChlKey
RWRUMHLQHKUMDS-YYVIIWQCSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2CC(C3=CC(OC3=O)O)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C[C@H](C3=CC(OC3=O)O)O)(C)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
