3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104109 0 1 0 0 0 0 0999 V2000
0.7990 -0.1557 -1.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7991 -0.1556 1.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9875 -0.5896 0.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 -0.5896 -0.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1348 3.7535 -1.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1348 3.7535 1.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 -2.1269 -2.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -2.1269 2.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5921 -2.1145 0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5921 -2.1145 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2632 0.3865 -0.7186 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2633 0.3865 0.7186 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1254 1.2992 -0.7964 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1253 1.2991 0.7963 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0571 1.8890 -1.7898 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0571 1.8889 1.7898 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6175 1.7985 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 1.7985 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7792 -0.2281 -0.5424 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7792 -0.2280 0.5423 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3735 -0.5799 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3735 -0.5799 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5372 1.4059 -1.5013 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5372 1.4058 1.5014 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3799 3.3186 -2.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 3.3186 2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8667 2.8176 -2.0490 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8668 2.8176 2.0490 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7458 3.3786 -2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7458 3.3786 2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 2.0846 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1224 2.0846 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9726 -1.6249 -1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9727 -1.6249 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7009 0.8735 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7010 0.8735 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4358 -1.3785 -2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 -1.3786 2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 -2.8068 -2.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 -2.8068 2.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9285 -1.5514 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9285 -1.5514 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 -1.8247 2.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0282 -1.8247 -2.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4496 -0.7052 3.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 -0.7052 -3.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7550 -3.0860 2.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7551 -3.0860 -2.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3659 -4.2332 2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3658 -4.2332 -2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0776 1.2743 -2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0776 1.2742 2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6810 2.5924 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0896 2.1235 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 2.5924 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 2.1235 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4291 -0.8065 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 -0.8064 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4930 0.7591 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4930 0.7591 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6199 3.6583 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3458 4.0216 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6199 3.6583 2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3458 4.0216 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7799 2.7554 -2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7799 2.7554 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9580 4.4201 -3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7014 2.8070 -3.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 4.4200 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7014 2.8070 3.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9029 1.7415 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1822 1.9700 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2658 3.1579 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2657 3.1579 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9029 1.7416 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1822 1.9700 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7789 1.3634 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6456 -0.2000 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6507 1.0521 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7790 1.3635 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6457 -0.2000 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6508 1.0521 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 -3.7276 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7358 -2.7956 -3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7356 -2.8493 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 -3.7276 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7356 -2.8493 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7356 -2.7957 3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3906 4.5943 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3906 4.5943 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5998 -1.0526 4.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3909 -0.2687 3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6870 0.0798 3.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5997 -1.0526 -4.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3910 -0.2687 -3.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 0.0799 -3.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 -3.3263 3.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 -3.3263 -3.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2125 -4.9156 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5508 -4.7891 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 -3.9372 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2124 -4.9157 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5506 -4.7890 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0075 -3.9372 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 37 1 0 0 0 0
2 12 1 0 0 0 0
2 38 1 0 0 0 0
3 19 1 0 0 0 0
3 41 1 0 0 0 0
4 20 1 0 0 0 0
4 42 1 0 0 0 0
5 27 1 0 0 0 0
5 89 1 0 0 0 0
6 28 1 0 0 0 0
6 90 1 0 0 0 0
7 37 2 0 0 0 0
8 38 2 0 0 0 0
9 41 2 0 0 0 0
10 42 2 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 21 1 0 0 0 0
19 57 1 0 0 0 0
20 22 1 0 0 0 0
20 58 1 0 0 0 0
21 33 2 0 0 0 0
22 34 2 0 0 0 0
23 27 1 0 0 0 0
23 35 1 0 0 0 0
23 59 1 0 0 0 0
24 28 1 0 0 0 0
24 36 1 0 0 0 0
24 60 1 0 0 0 0
25 29 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 30 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 37 1 0 0 0 0
33 39 1 0 0 0 0
34 38 1 0 0 0 0
34 40 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 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
40 86 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
43 45 1 0 0 0 0
43 47 2 0 0 0 0
44 46 1 0 0 0 0
44 48 2 0 0 0 0
45 91 1 0 0 0 0
45 92 1 0 0 0 0
45 93 1 0 0 0 0
46 94 1 0 0 0 0
46 95 1 0 0 0 0
46 96 1 0 0 0 0
47 49 1 0 0 0 0
47 97 1 0 0 0 0
48 50 1 0 0 0 0
48 98 1 0 0 0 0
49 99 1 0 0 0 0
49100 1 0 0 0 0
49101 1 0 0 0 0
50102 1 0 0 0 0
50103 1 0 0 0 0
50104 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4S,4aS,5R,6S,8aS,9aS)-9a-[(4S,4aS,5R,6S,8aS,9aS)-6-hydroxy-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-9a-yl]-6-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C40H54O10/c1-11-19(3)33(43)47-31-29-21(5)35(45)49-39(29,17-25-13-15-27(41)23(7)37(25,31)9)40-18-26-14-16-28(42)24(8)38(26,10)32(48-34(44)20(4)12-2)30(40)22(6)36(46)50-40/h11-12,23-28,31-32,41-42H,13-18H2,1-10H3/b19-11-,20-12-/t23-,24-,25-,26-,27-,28-,31+,32+,37+,38+,39-,40-/m0/s1
4.3 InChlKey
WTRGOQWZGYDGNZ-VWJVKSBZSA-N
4.4 Canonical SMILES
C/C=C(\C(=O)O[C@H]1[C@]2([C@H](C[C@]3(C1=C(C(=O)O3)C)[C@@]45OC(=O)C(=C4[C@H]([C@]6([C@H](C5)CC[C@@H]([C@@H]6C)O)C)OC(=O)/C(=C\C)/C)C)CC[C@@H]([C@@H]2C)O)C)/C
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
