3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-0.6549 -1.7822 -2.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5849 2.0909 1.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 2.1069 -1.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 0.3926 -0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2698 2.3021 0.9031 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 2.1768 -0.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1236 0.1471 0.6044 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3756 -3.3766 -0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8676 -3.3452 0.3853 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5641 -2.1276 -1.4650 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8973 -2.1703 1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1999 -0.9068 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6292 -0.9745 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6791 -3.7708 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 -4.6676 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4924 0.0752 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9692 0.0532 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5985 -0.7642 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2181 1.1470 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0290 -0.9229 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7440 1.1092 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2902 0.3041 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5990 1.2605 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 1.1483 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7721 0.1310 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 2.2270 2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 1.9037 -2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 -0.2451 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9915 3.1633 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0599 3.3150 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 -4.1979 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7531 -3.2837 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2272 -2.4397 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 -1.8953 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4234 -2.4661 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 -3.0786 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6102 -4.7749 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5140 -3.7944 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0012 -4.7107 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9565 -5.5260 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2599 -4.7778 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1606 -1.5064 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5440 -1.7208 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4942 -0.9864 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4836 0.9212 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6906 3.0947 2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5279 1.3252 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 2.4101 3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2016 1.2965 -2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9617 2.8798 -3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9817 1.4289 -2.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 -1.3234 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2685 0.1795 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5024 -0.0746 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9387 4.1777 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5656 3.1779 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0438 2.8680 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1044 3.7892 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5851 3.0345 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6751 4.0333 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 44 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
6 30 1 0 0 0 0
7 25 1 0 0 0 0
7 45 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
11 35 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 20 2 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
24 25 2 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,10S,11R)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,11-diol
4.2 InChl
InChI=1S/C23H30O7/c1-11-8-13-9-15(24)20(27-4)22(29-6)17(13)18-14(19(25)12(11)2)10-16(26-3)21(28-5)23(18)30-7/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19+/m0/s1
4.3 InChlKey
FNANNZAGLCKFOL-SYTFOFBDSA-N
4.4 Canonical SMILES
CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(C1C)O)OC)OC)OC)OC)OC)O
4.5 lsomeric SMILES
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@H]1C)O)OC)OC)OC)OC)OC)O
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
