3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
3.0321 1.1585 -1.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9150 1.3755 0.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 2.7392 0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0142 -0.5579 -0.0517 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3315 -0.9871 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9810 0.9328 -0.5052 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5835 0.0074 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2474 1.8362 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5475 1.4752 1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 1.3552 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1462 -2.3944 1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5818 -1.0527 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 -1.4788 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 0.6550 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7798 -0.7418 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2958 -1.5720 -1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6444 1.4073 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 -0.5954 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0011 -1.3597 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 0.7588 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3959 -0.9647 0.2409 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7400 0.2697 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5512 -2.2664 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2426 -0.6516 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5479 -0.2049 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 -0.1413 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3165 2.8852 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4115 1.7655 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6513 2.1066 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4063 1.7053 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5814 2.4474 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 1.1486 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 -2.6706 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0343 -3.1648 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 -2.4327 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8770 -0.0784 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4397 -1.7289 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4438 -1.4286 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3094 -2.1091 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 2.1019 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0222 -2.2788 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 -2.4177 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 -0.9804 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7939 0.5467 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5432 0.1125 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5885 -2.4020 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2779 -3.1235 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 -2.2908 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6194 2.9662 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 40 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 49 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 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 12 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 2 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 42 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,14R)-7,7,14-trimethyl-16-oxatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),9,11,13(17)-tetraene-3,18-diol
4.2 InChl
InChI=1S/C20H26O3/c1-12-11-23-18-14(12)9-13-5-6-16-19(2,3)7-4-8-20(16,22)10-15(13)17(18)21/h5-6,9,12,16,21-22H,4,7-8,10-11H2,1-3H3/t12-,16-,20-/m0/s1
4.3 InChlKey
BGGBSFZCYNVPCC-APXLUKDGSA-N
4.4 Canonical SMILES
C[C@H]1COC2=C1C=C3C=C[C@@H]4[C@](CCCC4(C)C)(CC3=C2O)O
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
