3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 94 0 1 0 0 0 0 0999 V2000
0.0112 3.1476 -0.9801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0374 0.0223 2.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7301 -1.6422 -1.6727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 -1.0130 2.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4840 0.7575 -1.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8359 -3.4435 -0.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1804 5.3201 -0.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6124 -4.0205 -0.7702 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9839 -3.8255 1.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6259 1.3803 -0.3502 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5420 0.9128 0.7331 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2550 2.1472 1.2734 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3914 0.4121 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9206 2.7102 0.0084 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3316 1.1590 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0126 1.2340 0.3651 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4345 1.4201 -1.6627 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5223 1.6550 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6421 1.1706 1.7439 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7824 -0.1423 1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6441 0.4712 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 0.0650 -2.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8291 -0.7476 0.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6263 0.2011 -0.6153 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2129 -0.4035 -1.1549 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4696 2.5516 -1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6911 1.7319 3.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1598 1.0826 1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9561 -1.7048 0.6722 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0826 -0.1663 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7833 0.2538 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2337 -2.3902 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6556 -1.0797 -1.4596 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2781 4.4881 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2339 -1.0658 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2470 -0.0259 0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8621 -2.3888 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6774 -0.3515 -2.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2506 4.8050 -2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7855 -3.1605 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9216 -4.4078 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 -3.7568 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5951 -3.3628 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3167 2.8859 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 0.4934 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6991 -0.6233 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6519 3.5008 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1225 2.2453 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7207 1.6415 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3559 2.0332 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4518 1.1941 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7290 0.1389 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2919 -0.7137 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 0.1290 -3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9051 -1.3403 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -0.7169 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0341 0.3219 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0452 2.5052 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 3.5308 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 2.5132 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 2.7723 3.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 1.3538 3.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 1.1525 3.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5709 2.0969 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4715 0.6773 2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5758 -2.4413 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6867 -1.3601 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9345 1.6196 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6399 -0.3258 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0088 -1.8259 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0633 -0.5734 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8138 -0.1307 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7163 0.8055 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3694 -0.9314 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3497 -3.0298 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -2.1996 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7505 -0.4500 -3.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 0.7038 -2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4456 -0.8130 -3.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8167 4.5396 -3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4655 5.8773 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1838 4.2609 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3626 -2.5289 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7941 -3.4484 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9156 -4.9856 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3203 -5.0664 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1211 -4.2562 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1865 -2.8809 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 -2.6645 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 34 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 25 1 0 0 0 0
3 32 1 0 0 0 0
4 20 2 0 0 0 0
5 24 1 0 0 0 0
5 68 1 0 0 0 0
6 32 2 0 0 0 0
7 34 2 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 42 2 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
16 48 1 0 0 0 0
17 22 1 0 0 0 0
17 26 1 0 0 0 0
17 49 1 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
19 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 29 1 0 0 0 0
23 55 1 0 0 0 0
24 30 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 31 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 32 1 0 0 0 0
29 35 1 0 0 0 0
29 66 1 0 0 0 0
30 31 2 0 0 0 0
30 33 1 0 0 0 0
31 36 1 0 0 0 0
33 37 1 0 0 0 0
33 38 1 0 0 0 0
33 67 1 0 0 0 0
34 39 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 40 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
40 41 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
41 85 1 0 0 0 0
41 86 1 0 0 0 0
42 43 1 0 0 0 0
43 87 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4S)-4-[(1'S,2'S,3R,3aS,4S,4'S,7'S,7aR,8'R,12'R,15'S)-15'-acetyloxy-4-hydroxy-2',6,7',11'-tetramethyl-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-5-yl]pentyl] acetate
4.2 InChl
InChI=1S/C34H46O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17-18,22,24-25,27-30,37H,8-14H2,1-7H3/t15-,17-,18-,22+,24-,25+,27-,28+,29+,30-,33-,34+/m0/s1
4.3 InChlKey
GYBHZJHMFHLPHC-HEQQUMGXSA-N
4.4 Canonical SMILES
CC1CC2C(CC3=C(C4C(C13CC45C6C(CC(=C(C6O)C(C)CCCOC(=O)C)C)OC5=O)OC(=O)C)C)C(C(=O)O2)C
4.5 lsomeric SMILES
C[C@H]1C[C@H]2[C@H](CC3=C([C@H]4[C@@H]([C@@]13C[C@]45[C@@H]6[C@@H](CC(=C([C@H]6O)[C@@H](C)CCCOC(=O)C)C)OC5=O)OC(=O)C)C)[C@@H](C(=O)O2)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
