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
-3.2571 -1.1108 1.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8801 1.5590 -3.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3585 1.9448 -2.5570 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5940 1.5953 0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8309 -1.0085 2.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5664 3.3459 1.8348 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8154 -2.0922 1.9569 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2328 -3.0964 -2.2217 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4197 -1.8317 -1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 -0.4204 0.0349 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5163 0.5385 -0.9786 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6843 -0.0369 0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0136 0.1860 -1.2449 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5698 0.1693 -0.9170 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7893 -0.1119 0.0883 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3834 -0.5366 1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3797 0.6153 -2.2584 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7926 0.9600 -0.3601 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8618 1.2719 1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 -1.0223 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8125 1.0232 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 1.3846 -1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1598 1.9257 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2416 1.1919 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1394 -1.0692 -2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9770 -1.1303 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1614 1.5880 -1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 1.9304 -0.0907 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8628 0.1352 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9917 -0.2819 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8316 -0.2388 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1252 2.3917 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9710 -1.0166 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9168 -1.4185 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5337 1.9395 1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5947 0.9057 2.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8648 -0.4121 2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4543 -1.1958 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7396 -2.5396 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3284 -3.3650 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2541 -2.6661 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2266 -1.4258 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5162 1.5406 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7110 -0.6620 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8479 -1.2503 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 0.4251 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 -0.3504 -2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2717 1.5659 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0407 1.9768 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 1.0879 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5739 -1.1147 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9779 -2.0356 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1795 2.3218 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6601 1.2504 -3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8129 2.2257 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8979 2.8595 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 1.8435 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 0.9775 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6224 -1.9334 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 -1.3500 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 -0.8981 -3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5124 -1.8270 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 -1.6719 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6176 -0.9152 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6070 2.3984 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7509 0.6948 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1048 3.0104 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9074 -1.0705 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8588 2.4281 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0406 0.0068 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0887 0.0031 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8237 -1.3350 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1019 2.8311 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0123 1.5753 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1585 1.3437 3.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6460 0.6930 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7988 -0.2268 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9252 -1.0324 3.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3734 -0.6008 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5221 -1.3719 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8079 -3.1223 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6738 -2.3599 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3794 -3.5823 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7940 -4.3168 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1850 -2.6540 -3.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 68 1 0 0 0 0
2 17 1 0 0 0 0
2 69 1 0 0 0 0
3 21 2 0 0 0 0
4 28 1 0 0 0 0
4 32 1 0 0 0 0
5 31 1 0 0 0 0
5 34 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 85 1 0 0 0 0
9 41 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 26 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 29 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
22 27 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 28 1 0 0 0 0
24 57 1 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 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 33 2 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
33 72 1 0 0 0 0
35 36 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 37 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 38 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
38 39 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
39 40 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
4. 国际命名与标识
4.1 IUPAC Name
8-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoic acid
4.2 InChl
InChI=1S/C32H44O9/c1-30-15-13-21(41-26(36)8-6-4-3-5-7-24(33)34)17-20(30)10-11-23-27(30)28(37)29(38)31(2)22(14-16-32(23,31)39)19-9-12-25(35)40-18-19/h9,12,18,20-23,27-28,37,39H,3-8,10-11,13-17H2,1-2H3,(H,33,34)/t20-,21+,22-,23-,27-,28+,30+,31+,32+/m1/s1
4.3 InChlKey
LYCCSNYEMCXNRM-QCTKBPTFSA-N
4.4 Canonical SMILES
CC12CCC(CC1CCC3C2C(C(=O)C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)OC(=O)CCCCCCC(=O)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)OC(=O)CCCCCCC(=O)O
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
