3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-0.5385 1.0953 -1.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3931 -0.6844 -0.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4480 3.7457 0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2415 -2.0811 -0.9639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3511 -2.1491 0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6813 0.8981 -0.2656 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4948 2.0486 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5847 1.3405 0.5870 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1325 2.7056 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 1.3880 0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2722 -0.5088 -0.0355 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2403 1.6931 1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3951 2.9151 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4357 0.1655 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2947 -1.6588 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3670 2.6603 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 -1.0937 -0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5847 -1.9786 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9049 -1.7337 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1080 -2.6906 2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3581 -1.5361 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4606 -1.6211 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2590 -2.9198 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6138 0.7746 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 3.1104 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0885 3.5142 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6964 1.4103 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6146 -0.5829 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1420 1.1095 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5534 2.6006 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 1.1171 2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 2.3372 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8674 3.3047 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7760 3.7796 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3183 0.4243 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6827 -0.0524 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 2.0076 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2820 -1.4789 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8502 -2.5758 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3451 2.5857 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6227 2.8795 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 -0.7892 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4044 -2.0568 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 4.5401 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8394 -2.0361 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6265 -3.5820 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5932 -3.0214 2.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9050 -0.6335 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 -2.0124 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2359 -2.3009 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5265 -3.6456 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1556 -2.3408 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9164 -3.4753 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 37 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 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
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 3 0 0 0
18 20 1 0 0 0 0
19 43 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,6S,8R,9R)-1-hydroxy-8-(hydroxymethyl)-6-methoxy-4,11,11-trimethyl-2-bicyclo[7.2.0]undec-4-enyl] acetate
4.2 InChl
InChI=1S/C18H30O5/c1-11-6-14(22-5)8-13(10-19)15-9-17(3,4)18(15,21)16(7-11)23-12(2)20/h6,13-16,19,21H,7-10H2,1-5H3/t13-,14+,15+,16-,18+/m0/s1
4.3 InChlKey
FBYOODMLZCFCSM-VNIVASGNSA-N
4.4 Canonical SMILES
CC1=C[C@H](C[C@H]([C@H]2CC([C@@]2([C@H](C1)OC(=O)C)O)(C)C)CO)OC
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
