3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 74 0 1 0 0 0 0 0999 V2000
0.7435 0.3230 0.8759 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5151 -2.7730 0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0580 0.4472 1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 -2.1006 1.2809 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7148 2.5693 0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 1.5050 -2.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 -4.2747 -0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4012 1.3942 2.3551 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7821 2.6743 1.5333 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 -2.1488 -0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3851 -0.7644 0.2005 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8800 -0.2270 -1.1685 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4979 -1.3932 1.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3572 0.2663 -1.2910 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3797 -1.9400 0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9130 -0.8358 0.8385 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2166 1.2606 -0.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2773 -0.7584 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 1.2991 -0.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9051 0.9055 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0996 -0.0493 -0.3278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5656 -2.0515 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 -0.9056 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 -3.1351 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2184 -1.3787 2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6475 0.2471 -0.5434 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6231 1.5956 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7427 0.2964 -2.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 2.0003 1.1623 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8130 1.6347 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1903 1.2036 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3881 1.9796 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 0.8230 -1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4725 -1.0496 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7468 2.7842 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6283 1.2310 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9851 -0.9316 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4514 0.2774 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 -0.9787 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6436 -1.5014 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3266 -0.4476 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 -1.7432 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 1.9583 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0316 -0.6245 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2050 -2.9314 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0016 -2.3066 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3442 -1.3993 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 -0.2654 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 -1.8236 3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 -0.3643 2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3542 -1.9854 2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 -0.7024 -3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7770 0.6324 -2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0927 0.9569 -3.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5709 3.0472 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9428 -2.8826 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3607 3.1809 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8183 2.6289 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 0.0745 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3024 1.6850 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9709 1.1641 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 2.8879 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9571 3.7052 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 1.9349 3.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0432 2.0504 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4309 -1.8247 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2808 -0.8879 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5164 0.3620 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 56 1 0 0 0 0
5 17 1 0 0 0 0
5 57 1 0 0 0 0
6 20 2 0 0 0 0
7 24 2 0 0 0 0
8 29 1 0 0 0 0
8 64 1 0 0 0 0
9 30 2 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 22 1 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
19 43 1 0 0 0 0
21 23 1 0 0 0 0
21 26 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 31 1 0 0 0 0
26 33 1 0 0 0 0
26 34 1 0 0 0 0
27 30 1 0 0 0 0
27 35 2 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 32 1 0 0 0 0
29 55 1 0 0 0 0
31 32 2 0 0 0 0
31 36 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 37 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
36 38 2 0 0 0 0
36 65 1 0 0 0 0
37 38 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,3R,5R,6S,7R,14R,15S,18S,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone
4.2 InChl
InChI=1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,14-15,17-19,29,34-35H,1,7-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26+,27+,28-/m0/s1
4.3 InChlKey
QACVUYYDSXFEJW-HFEQLSJOSA-N
4.4 Canonical SMILES
CC12CC(C3(C45C1C(=O)C(O4)(C6C(CCC5(C(=O)O3)O)C7(C(=O)CC=CC7=CC6O)C)O)C)OC(=O)C2=C
4.5 lsomeric SMILES
C[C@]12C[C@H]([C@]3([C@]45[C@H]1C(=O)[C@](O4)([C@H]6[C@H](CC[C@]5(C(=O)O3)O)[C@]7(C(=O)CC=CC7=C[C@H]6O)C)O)C)OC(=O)C2=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
