3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-3.4418 1.1455 -0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9446 -3.2720 0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7962 -1.8239 -2.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4311 1.5681 1.5529 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5538 -1.4918 -0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8145 1.2531 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3507 0.1928 0.5193 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9402 -1.2697 0.4282 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9041 0.1795 1.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2821 -0.9923 -0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0198 -0.8524 1.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5700 0.9699 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8087 0.2741 0.4490 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0940 -2.1445 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3883 -2.1844 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0370 0.8595 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3749 -2.0788 -0.3883 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9698 -0.3009 -0.1042 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5000 1.5681 1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 -1.9381 1.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8343 -1.1791 2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3076 1.1864 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 1.9828 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5537 -1.5024 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8437 0.9576 -0.6923 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4380 1.6956 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 -3.3802 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 -1.1357 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3913 -0.4568 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5905 1.9566 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6663 0.8088 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4625 -0.6554 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8457 3.1668 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 1.5711 -2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0821 1.9666 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9968 3.3554 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5197 -0.1424 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 -0.7237 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 2.0397 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6147 0.8863 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4803 0.0184 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 -1.8125 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2596 -3.1758 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9343 1.0394 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4098 1.8497 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6262 0.2732 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7575 -2.3286 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4536 -0.4330 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 1.5875 2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7199 2.3360 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9689 -1.3678 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6818 -2.9365 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3656 -2.0810 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5673 -1.9779 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -0.3061 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 -1.5312 3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 3.0324 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0029 1.2259 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2711 -3.9554 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7705 -4.0227 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3734 -3.1907 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1180 -2.2163 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4080 -0.5485 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4542 -0.7488 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6739 3.4639 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 3.8553 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1862 3.3258 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8547 0.5364 -2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1460 2.1555 -2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8520 1.9365 -3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5963 2.7395 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2593 2.1735 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5797 1.0283 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9658 3.4065 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5586 4.0789 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 3.6927 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0808 0.8778 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3351 -0.9341 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 25 1 0 0 0 0
2 15 2 0 0 0 0
3 24 2 0 0 0 0
4 30 1 0 0 0 0
4 77 1 0 0 0 0
5 32 1 0 0 0 0
5 78 1 0 0 0 0
6 31 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 24 1 0 0 0 0
17 27 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 28 1 0 0 0 0
18 48 1 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 57 1 0 0 0 0
24 29 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 58 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 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 32 2 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 35 1 0 0 0 0
30 36 1 0 0 0 0
31 32 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4R,6S,9S,10R,11R,14R,15R)-17-hydroxy-6-(2-hydroxypropan-2-yl)-2,9,11,14,19,19-hexamethyl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosa-16,20-diene-8,13,18-trione
4.2 InChl
InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1
4.3 InChlKey
MBYLRWSUZLFUTO-PQNVQGKDSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O)C)C)C)O[C@@H](CC1=O)C(C)(C)O
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
