3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
-3.3002 1.9113 -0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3012 0.5385 1.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7495 1.1164 0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 -0.5184 1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 0.3639 -1.9422 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1107 1.1595 0.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 2.3894 -1.1056 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9828 1.8202 0.8428 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4754 2.1070 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7743 2.8915 1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 0.9763 0.4108 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5472 2.7908 -0.1719 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5732 0.2202 -0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6875 1.7155 -0.8616 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2716 2.7798 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -0.5619 0.8450 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0855 -0.3443 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0651 0.0264 -0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0211 1.4093 0.2772 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8903 1.3095 -0.4875 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0813 -1.0953 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7988 1.7529 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 -1.8525 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 1.7381 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8830 2.6354 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0427 2.6122 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1874 2.5990 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0187 -1.4622 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0681 -1.8213 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9658 0.6608 -3.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2754 -3.0691 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9992 3.8623 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5081 -3.8799 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 -3.0548 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5977 -5.0456 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 -4.9723 0.0592 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5763 -3.7585 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6807 -3.7091 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6166 -6.2409 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2186 2.2149 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2006 3.0499 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4447 3.8911 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6017 2.8010 2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7581 0.9319 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2461 3.7768 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9904 0.7196 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6602 1.8565 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7931 3.6127 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8263 -0.6249 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8261 -0.3521 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5150 -1.1534 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 -0.7340 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9993 1.1545 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1501 1.3986 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4543 2.7221 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8376 1.6215 -2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1346 -1.9875 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 -1.7402 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4251 3.5849 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6256 3.3330 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2903 2.7781 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3763 1.6065 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5558 -1.3502 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4268 -2.4705 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6975 -0.3992 -2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 -1.4322 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 0.7909 -2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2658 -0.3288 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0994 0.6776 -4.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4134 -3.2693 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3965 4.7539 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4381 3.9792 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8085 3.8354 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5473 0.3538 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9350 -3.3806 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0287 -5.9520 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 -5.1896 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 -4.9397 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2038 -3.4349 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3282 -2.8685 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2977 -4.6138 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 -3.5374 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 -6.3401 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6762 -6.2343 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1626 -7.1329 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 24 1 0 0 0 0
4 18 1 0 0 0 0
4 28 1 0 0 0 0
5 13 1 0 0 0 0
5 65 1 0 0 0 0
6 20 1 0 0 0 0
6 74 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 15 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 17 1 0 0 0 0
11 44 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 45 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 53 1 0 0 0 0
20 27 1 0 0 0 0
20 54 1 0 0 0 0
21 28 1 0 0 0 0
21 29 2 0 0 0 0
22 30 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 31 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
25 27 2 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 32 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 34 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 33 2 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 35 1 0 0 0 0
33 38 1 0 0 0 0
34 37 2 0 0 0 0
34 75 1 0 0 0 0
35 36 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 37 1 0 0 0 0
36 39 1 0 0 0 0
36 78 1 0 0 0 0
37 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
4.2 InChl
InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1
4.3 InChlKey
VOZIAWLUULBIPN-LRBNAKOISA-N
4.4 Canonical SMILES
CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)C
4.5 lsomeric SMILES
CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)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
