3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
1.5683 -0.9052 0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7240 -0.9151 1.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2795 2.9173 0.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3598 -0.8633 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3192 3.9660 0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3069 -1.4320 -1.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 -1.7414 -0.7926 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8686 -0.3001 0.2639 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7635 1.2203 0.5465 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7196 -1.9604 -1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4316 -0.6627 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 -1.0235 -1.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 1.2497 -1.0461 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8548 -0.2741 -1.2507 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2521 1.6659 0.1086 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7058 1.9426 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7742 -3.0804 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1262 1.9117 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9168 1.9891 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5842 3.0757 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 -1.0370 2.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1827 1.7848 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 -1.4129 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0174 -1.9887 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9157 -3.2093 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7149 -0.9168 2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4564 1.3916 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6839 -2.1887 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2539 -2.7806 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5195 -0.7867 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1782 0.0744 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 -1.7894 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 -0.3212 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 1.6924 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 -0.3575 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1981 0.9708 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8912 3.0238 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8561 1.6790 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1510 -2.9595 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 -3.5699 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 -3.7604 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4764 1.8882 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8851 1.4368 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0612 2.9623 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7511 -0.0825 2.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2311 -1.7387 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7943 -1.4632 3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4457 1.0176 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9942 2.4041 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1105 -2.3200 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 -2.9448 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1567 -3.6633 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4196 -3.9665 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6219 -0.5565 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0585 -0.0525 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 -1.3037 3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 20 2 0 0 0 0
6 23 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 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 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4R,8S,9R,11R)-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C20H30O6/c1-11(2)17(21)25-15-10-19(5)7-8-20(23-6,26-19)12(3)9-14-16(15)13(4)18(22)24-14/h11-12,14-16H,4,7-10H2,1-3,5-6H3/t12-,14+,15+,16-,19+,20-/m0/s1
4.3 InChlKey
SOLCYTMIFQPNDN-IZEBJNRDSA-N
4.4 Canonical SMILES
CC1CC2C(C(CC3(CCC1(O3)OC)C)OC(=O)C(C)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@]3(CC[C@@]1(O3)OC)C)OC(=O)C(C)C)C(=C)C(=O)O2
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
