3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 90 0 1 0 0 0 0 0999 V2000
-3.3374 -0.6624 -1.6935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0223 -2.9424 0.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3720 3.4597 1.1726 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6533 1.8072 0.6482 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2518 0.5845 -1.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4176 -3.0390 -2.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4345 -3.3314 0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5828 -1.1809 -1.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0280 -3.4816 2.8997 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9743 4.9215 0.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5873 3.8855 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8781 0.4633 -2.7238 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1981 -2.6770 2.1365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7072 0.8192 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 -0.6287 1.4183 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6344 -0.5924 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6522 1.5917 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 0.2186 -0.6005 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2899 -1.7408 0.9415 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6288 1.3693 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4052 0.7018 2.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6750 1.6402 2.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5404 2.6353 0.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3565 -1.5365 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 2.2294 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7740 1.9783 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9823 -1.7472 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 1.5674 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 -1.8416 -1.5159 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2435 0.6948 -2.0818 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7811 -0.7032 -2.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 -2.0837 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4214 -1.2966 -2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3204 -3.7139 1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 1.9438 -2.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 4.5749 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9823 -2.1803 -3.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0799 -4.9252 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5185 2.8547 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 5.3382 2.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5343 0.4744 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4065 2.5572 1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6385 -3.5046 1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4846 0.3663 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1884 -4.8678 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5712 -0.9673 2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3709 -0.1343 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0169 -1.6037 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6180 0.6518 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6697 -1.9384 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5787 0.1184 3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0251 1.6714 2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3912 0.1992 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9307 1.0800 3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6144 1.8965 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2250 2.5805 2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7938 3.3106 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8402 -1.3471 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6851 1.6909 -2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 3.1877 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 2.4850 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8616 -1.9928 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6747 1.2111 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 -1.0058 -3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8015 -0.6715 -3.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2363 -2.1410 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 -1.2773 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8293 2.0671 -3.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2921 2.9037 -2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 1.1621 -3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0518 -3.1836 -2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5179 -1.5769 -4.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8530 -2.6905 -3.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2830 -2.9338 -2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3280 -5.5407 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4642 -5.5170 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0098 -4.6199 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0447 4.7014 3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5485 6.1971 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1565 5.7013 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 2.7259 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2787 3.2162 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7619 1.5244 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6016 1.3435 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4576 0.0243 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1166 -0.3687 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3458 -4.9797 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1496 -4.9882 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4998 -5.6314 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 33 1 0 0 0 0
2 19 1 0 0 0 0
2 34 1 0 0 0 0
3 23 1 0 0 0 0
3 36 1 0 0 0 0
4 26 1 0 0 0 0
4 39 1 0 0 0 0
5 30 1 0 0 0 0
5 41 1 0 0 0 0
6 29 1 0 0 0 0
6 71 1 0 0 0 0
7 32 1 0 0 0 0
7 43 1 0 0 0 0
8 33 2 0 0 0 0
9 34 2 0 0 0 0
10 36 2 0 0 0 0
11 39 2 0 0 0 0
12 41 2 0 0 0 0
13 43 2 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
19 24 1 0 0 0 0
19 50 1 0 0 0 0
20 25 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 26 1 0 0 0 0
23 57 1 0 0 0 0
24 27 2 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 32 1 0 0 0 0
28 30 1 0 0 0 0
28 35 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 31 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 40 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
39 42 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
41 44 1 0 0 0 0
42 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
43 45 1 0 0 0 0
44 84 1 0 0 0 0
44 85 1 0 0 0 0
44 86 1 0 0 0 0
45 87 1 0 0 0 0
45 88 1 0 0 0 0
45 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3E,5S,7S,8Z,10R,13S)-2,7,9,10,13-pentaacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
4.2 InChl
InChI=1S/C32H44O13/c1-15-26(41-18(4)34)12-24-28(43-20(6)36)11-23(14-40-17(3)33)25(39)13-27(42-19(5)35)16(2)30(44-21(7)37)31(45-22(8)38)29(15)32(24,9)10/h11,24-28,31,39H,12-14H2,1-10H3/b23-11+,30-16-/t24-,25-,26-,27-,28-,31+/m0/s1
4.3 InChlKey
PWYWKQLSVHAYNO-KGEPRWODSA-N
4.4 Canonical SMILES
CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)COC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC1=C2[C@H](/C(=C(/[C@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/COC(=O)C)O)OC(=O)C)\C)/OC(=O)C)OC(=O)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
