3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
3.3123 -2.1318 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6996 -2.4019 -2.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9815 -0.2660 0.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2764 2.3116 0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5389 -0.0001 1.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8133 3.7117 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3945 -1.7851 -0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2227 -1.5225 -0.5388 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9885 -2.3793 -0.7434 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6494 -1.0501 0.8390 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2483 -1.8335 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9594 -0.5871 -0.5586 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0665 0.6416 -0.8434 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6035 1.2474 0.3938 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2333 -3.8390 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 0.1180 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8718 1.8127 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1903 1.4151 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 1.8570 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 2.7472 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3949 2.2526 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 2.0602 -2.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1559 -0.9466 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1382 -0.4933 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0629 -1.6381 1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9379 0.6992 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4853 -0.9241 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0728 -1.3382 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0017 -2.6344 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 -1.6815 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4208 -0.8608 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6680 0.3767 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6679 0.5468 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 -4.4686 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4187 -3.9281 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0919 -4.2635 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4621 -2.7951 -2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 2.8193 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9166 2.5651 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1292 3.1583 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0912 1.6800 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1584 1.3598 -3.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8995 2.9583 -2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5677 -0.1983 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4829 -2.5022 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7279 -1.3313 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6841 -1.9692 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6352 1.0593 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2728 1.5271 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5137 0.4379 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 37 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 16 2 0 0 0 0
6 20 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4R,5R,7R,9Z,11R)-4-hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo[9.3.0.05,7]tetradec-9-en-2-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C19H24O7/c1-8(2)17(21)25-12-7-19(5,23)16-15(26-16)14(20)9(3)6-11-13(12)10(4)18(22)24-11/h6,8,11-13,15-16,23H,4,7H2,1-3,5H3/b9-6-/t11-,12-,13+,15+,16-,19-/m1/s1
4.3 InChlKey
RRILSSWTIAVLMG-OZUMSVRBSA-N
4.4 Canonical SMILES
C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]([C@H]3[C@H](C1=O)O3)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2
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
