3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
4.6225 3.1748 -0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3611 -1.9508 0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1416 -2.5269 0.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5843 1.9720 0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5684 1.8030 0.3134 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7177 0.7254 0.1406 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1898 1.3090 0.2798 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8527 1.1972 -0.0306 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8560 2.9998 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 2.5495 -0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5677 -0.0447 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 3.5926 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2528 0.2506 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 2.3487 1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1768 -0.5982 -1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8489 0.4829 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 1.6497 1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4113 0.2417 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1675 -0.9576 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 0.8012 -2.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 -0.2481 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1803 -1.9871 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8250 0.7773 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 -1.5363 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9592 -3.2725 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1933 0.3011 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3755 -1.0234 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0211 -4.2541 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5647 -3.8392 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2291 1.3701 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6814 -1.6792 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4266 -3.6284 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 -0.0132 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5053 2.0719 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7333 2.6949 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1188 3.7957 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3814 2.2227 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2401 -0.9069 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 0.6041 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3954 4.3728 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3589 4.1233 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 -0.0327 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2598 0.6854 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4851 2.8600 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2297 3.0939 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 1.5462 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0407 -1.4173 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1641 -1.0399 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 1.6508 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 0.9507 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2119 2.6532 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 0.7578 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.5819 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1656 -1.3842 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4131 -0.7032 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7065 3.9210 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 1.5948 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6612 0.2755 -3.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2117 -1.6364 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0619 -5.0900 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8126 -4.6474 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0119 -3.7884 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0329 -3.5881 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5920 -4.9318 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9859 -3.4913 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4886 1.8167 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1488 1.0041 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8485 2.1616 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8074 -2.5929 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6995 -1.9555 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5492 -1.0504 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5682 -4.3068 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5591 -3.3222 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2986 -4.1881 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 56 1 0 0 0 0
2 24 1 0 0 0 0
2 27 1 0 0 0 0
3 24 1 0 0 0 0
3 32 1 0 0 0 0
4 23 2 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 14 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 19 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 20 2 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 22 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 59 1 0 0 0 0
23 26 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 27 2 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[6-hydroxy-5,8a-dimethyl-2-methylidene-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
4.2 InChl
InChI=1S/C28H42O4/c1-17(2)10-9-14-28(7)23-12-11-18(3)22(27(23,6)15-13-24(28)29)16-21-25(30)19(4)20(5)32-26(21)31-8/h10,22-24,29H,3,9,11-16H2,1-2,4-8H3
4.3 InChlKey
RLWQRCMRUBFORR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(OC(=C(C1=O)CC2C(=C)CCC3C2(CCC(C3(C)CCC=C(C)C)O)C)OC)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
