3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
2.8594 -0.5568 2.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7738 -0.6653 0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 -3.3203 -1.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 -2.2472 -3.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 -0.1114 -3.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7657 2.3678 -1.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2461 4.2286 0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 4.4955 -1.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 -2.5563 -0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3537 1.2953 3.8695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 -1.1320 2.6372 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9409 -0.5753 2.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6289 -0.3935 1.8614 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3584 -0.5306 0.8825 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8553 -0.8370 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 0.7906 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5902 -2.6613 2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9764 -1.2930 3.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1911 -0.2005 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2592 0.9247 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7413 -1.9059 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4276 -0.6522 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7677 1.9254 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5866 2.1833 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 -2.3099 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 -1.7001 -2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4234 3.1595 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2467 3.2881 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1828 -1.7282 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0855 0.3645 3.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5531 -3.2734 -2.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6750 -1.7308 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3965 0.0716 4.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 -0.7092 -3.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8867 2.7785 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 5.0314 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3634 4.7778 -2.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3957 -0.4189 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 -2.9392 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7149 -3.2345 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6854 -0.9394 3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9265 0.4581 2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 0.6793 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8541 -1.3479 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -3.0107 2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 -3.1606 3.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2932 -3.0088 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1836 -2.3057 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9232 -0.7418 3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6302 -1.3593 4.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2642 -2.4182 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6880 1.8482 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1707 -4.2451 -3.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5188 -3.0897 -3.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3664 -0.9202 4.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5789 0.8120 5.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 0.1337 3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8521 -0.1455 -4.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1737 -0.6726 -2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2928 -1.7458 -3.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7659 2.7883 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 2.0860 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 3.7893 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 5.4625 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 5.8457 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 4.4386 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0014 5.7681 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 4.7855 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0275 4.0426 -3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4193 -0.0708 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8869 0.3386 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4234 -0.4671 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6257 -3.8280 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9254 -3.6528 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0005 -3.9784 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3547 -2.3623 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 30 1 0 0 0 0
2 14 1 0 0 0 0
2 29 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 31 1 0 0 0 0
5 22 1 0 0 0 0
5 34 1 0 0 0 0
6 24 1 0 0 0 0
6 35 1 0 0 0 0
7 27 1 0 0 0 0
7 36 1 0 0 0 0
8 28 1 0 0 0 0
8 37 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 17 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 21 2 0 0 0 0
16 20 1 0 0 0 0
16 23 2 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 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 52 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
27 28 2 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 38 1 0 0 0 0
32 39 2 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 40 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8R,9S,10R,11R)-11-acetyloxy-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-8-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)19-12-21-27(38-13-37-21)29(36-9)23(19)22-18(25)11-20(33-6)26(34-7)28(22)35-8/h10-12,15-16,24-25H,13H2,1-9H3/b14-10+/t15-,16+,24-,25-/m1/s1
4.3 InChlKey
HIGLJZHMTBHEQS-ULEIZWEFSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)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(C(=C(C=C14)OC)OC)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
