3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
0.3440 2.4408 1.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1775 -2.4344 0.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1016 -0.2886 -0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 -2.3380 -0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5915 -2.1863 -1.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7628 -0.6002 0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 -2.6098 -0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2101 2.9929 -0.8923 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0944 3.3294 -0.1666 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1302 2.5478 0.2547 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0147 2.3791 1.0374 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7295 1.1783 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4300 0.9609 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8207 4.0941 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1960 4.7827 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9514 -0.0231 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5645 -0.0782 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1340 1.1404 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8328 0.7482 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6872 -1.2397 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 -1.2658 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7665 -0.0771 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -1.2375 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 -0.4493 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6014 -1.4557 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1567 -1.7282 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 -2.7370 1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7412 -1.9924 -2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5143 -0.1953 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3584 -3.6580 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0158 2.1523 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9617 3.1216 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 3.2952 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 2.7271 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7127 3.7233 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 4.4318 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1242 4.9607 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2613 5.4668 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0996 4.9258 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 5.0779 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7139 2.0560 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 1.5530 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8024 -2.0187 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5950 -2.1050 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4046 -2.9884 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0414 -1.9021 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7431 -3.6068 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7311 -2.3105 -2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5692 -0.9473 -2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0056 -2.6078 -2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5713 -0.3931 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2102 -0.7662 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3864 0.8763 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4021 -3.9653 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0463 -3.3414 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7956 -4.5134 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 25 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
24 25 2 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,17S,18S,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
4.2 InChl
InChI=1S/C23H26O7/c1-10-11(2)19-13-8-15-21(29-9-28-15)23(27-6)17(13)16-12(18(10)30-19)7-14(24-3)20(25-4)22(16)26-5/h7-8,10-11,18-19H,9H2,1-6H3/t10-,11+,18-,19+/m0/s1
4.3 InChlKey
RNIZTMIJCBCDBR-XJSVZPCESA-N
4.4 Canonical SMILES
CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C
4.5 lsomeric SMILES
C[C@@H]1[C@@H]([C@H]2C3=CC(=C(C(=C3C4=C(C5=C(C=C4[C@@H]1O2)OCO5)OC)OC)OC)OC)C
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
