3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-0.3349 1.9440 -1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2313 -0.3522 -0.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3059 -2.3394 0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6276 -2.5290 1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5956 -2.0944 -0.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1340 -0.6171 1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1757 -2.2979 -0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 0.7957 -2.8611 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 3.2044 0.5691 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0788 2.9587 1.7359 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0091 2.1956 -0.6130 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2140 1.5612 2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 0.9118 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6436 0.5112 1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2496 -0.2604 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9252 4.6276 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 4.0116 2.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1453 -0.3365 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 0.9229 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 -1.3944 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9911 0.4017 2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0181 -1.2819 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9179 -0.2078 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3918 -1.3375 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8363 -0.5386 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3490 -1.3823 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4919 1.2282 -2.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4713 -1.7081 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9478 1.0519 -2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7974 -2.6151 2.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6441 -3.4967 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 2.0977 -1.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0799 0.1954 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7675 -3.2710 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2833 -0.0692 -3.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -0.4900 -3.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1086 3.1620 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9396 3.0790 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 2.6813 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 1.2509 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 1.5965 3.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 4.7914 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1800 5.3935 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1019 4.7987 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2703 4.0318 3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 5.0141 2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 3.7983 3.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 1.8065 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 1.0606 2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2694 -1.7028 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8035 -2.2961 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3145 -3.5331 2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3307 -1.7643 2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -2.6631 2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 -3.9415 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7107 -3.7513 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4905 -3.9292 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8767 2.0562 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0610 1.9912 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 3.0990 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8430 1.2557 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0966 -0.0541 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0706 0.0021 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8510 -4.2071 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1623 -3.4607 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7760 -2.9572 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5012 -0.7670 -3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8464 -1.5084 -3.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4508 0.1450 -3.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -0.4913 -4.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 27 1 0 0 0 0
2 23 1 0 0 0 0
2 28 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 20 1 0 0 0 0
4 30 1 0 0 0 0
5 22 1 0 0 0 0
5 31 1 0 0 0 0
6 25 1 0 0 0 0
6 33 1 0 0 0 0
7 26 1 0 0 0 0
7 34 1 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 18 1 0 0 0 0
14 21 2 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
25 26 2 0 0 0 0
27 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 32 1 0 0 0 0
29 35 2 3 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 36 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) 2-methylbut-2-enoate
4.2 InChl
InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3
4.3 InChlKey
PZUDCPSZWPLXKT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)C)C
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
