3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
-2.6980 -1.3225 0.9817 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8061 0.0199 2.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1508 3.6792 0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1920 -2.4598 -1.4416 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0111 2.6841 -1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 0.0423 -2.8582 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 4.3595 -1.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8219 -1.6439 -3.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5190 -1.1621 -1.3081 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4721 1.6915 1.2979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9002 -0.8373 2.6111 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6313 -1.0628 2.8384 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3464 -0.8736 1.1237 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5546 -0.0876 2.0496 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2569 0.5144 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8425 -0.4603 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1147 0.9216 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0341 0.0248 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7338 -1.7732 3.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0566 -2.5329 2.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 1.4295 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9333 -1.3098 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 2.2259 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3355 -0.3559 -1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2217 2.6913 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1867 -1.6526 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 3.0786 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4082 -1.1888 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1556 -1.4207 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 0.9541 2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 4.7343 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9557 -2.4489 -2.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5737 -1.8923 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9187 0.9542 3.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6752 3.8327 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0357 -0.9832 -3.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6638 -0.8667 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 -3.2257 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6876 -4.2771 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 0.1703 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8032 -0.8291 3.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 -1.6015 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 0.9131 2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3569 -1.7763 4.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 -2.8015 3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 -1.4407 3.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 -2.9317 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1308 -2.6497 2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5546 -3.1661 3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1826 1.1611 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5680 -1.7113 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3858 5.6026 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1759 5.0166 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 -3.4782 -3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8487 -2.0586 -3.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 1.7039 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6840 1.2091 4.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3989 -0.0260 3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 4.7403 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7348 3.7557 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 3.8933 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5998 -1.2279 -4.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9849 -0.5967 -4.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 -1.8829 -3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5526 -0.2815 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6553 -1.3305 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6197 -0.1842 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 -3.6054 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7735 -4.9379 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6683 -3.8842 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8281 -4.8824 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 29 1 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 25 1 0 0 0 0
3 31 1 0 0 0 0
4 26 1 0 0 0 0
4 32 1 0 0 0 0
5 23 1 0 0 0 0
5 35 1 0 0 0 0
6 24 1 0 0 0 0
6 36 1 0 0 0 0
7 27 1 0 0 0 0
7 31 1 0 0 0 0
8 28 1 0 0 0 0
8 32 1 0 0 0 0
9 29 2 0 0 0 0
10 30 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 24 2 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 37 1 0 0 0 0
33 38 2 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
38 39 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(11R,12S,13R,14R)-14-acetyloxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C29H32O10/c1-8-13(2)29(31)39-24-15(4)14(3)23(38-16(5)30)17-9-19-25(36-11-34-19)27(32-6)21(17)22-18(24)10-20-26(28(22)33-7)37-12-35-20/h8-10,14-15,23-24H,11-12H2,1-7H3/b13-8-/t14-,15+,23-,24-/m1/s1
4.3 InChlKey
FQQZCBOAWFUZLZ-DZFBDCSOSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)OC(=O)C)C)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)OC(=O)C)C)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
