3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
-2.1442 0.8479 -2.4590 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1511 2.5035 -1.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2585 1.2648 3.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 3.1640 0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1916 -2.0887 2.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8956 -2.6804 0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7821 2.2332 -0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1724 -2.0416 -0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1590 -1.5069 1.7992 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8268 1.1384 -0.8864 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0383 1.5371 0.3632 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2902 1.6463 -0.6706 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9447 1.1539 0.6855 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4622 1.1943 -0.1396 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0348 1.8448 -2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 1.7359 -1.5931 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4567 0.7482 1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5819 -0.2905 0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9107 1.1037 1.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 1.4186 -1.8796 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7914 -0.3798 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0114 3.0545 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6350 1.7387 0.6716 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1398 -0.6783 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0121 2.2163 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0005 0.1407 -1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6695 -0.5322 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7907 -2.0725 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1778 -1.9645 1.6519 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5680 1.2898 2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9847 1.3698 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7433 -2.2654 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6044 -2.2890 -2.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 -3.1694 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 -0.0833 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4611 -0.4776 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9169 -1.9035 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1595 -2.1293 -2.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9785 -2.9864 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1410 -1.8126 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5153 -1.9925 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2069 2.7390 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5684 0.1035 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2217 1.4049 -3.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3205 2.9018 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9265 2.7179 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 -0.3343 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0901 0.9921 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7863 -1.0089 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6352 1.4484 -2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -1.0231 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3866 -0.5888 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2110 -0.7417 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3591 3.7161 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0322 3.3935 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 3.2688 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8732 2.2026 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3956 2.0723 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 3.2266 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4052 -0.1394 -2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5262 0.1366 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2859 -0.3045 2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3821 -2.6755 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0827 1.2095 -3.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9124 1.9125 2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 1.3941 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 0.2340 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6903 2.3643 -2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 3.5073 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1033 -3.2661 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3873 -1.5297 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9670 -2.2655 -3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1637 -4.1675 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 -3.0919 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 -3.1227 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 -0.7961 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4608 -3.0229 2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1692 0.2815 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2378 -2.0216 -2.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5676 -3.1308 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9014 -1.4232 -2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0611 -3.0426 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6658 -2.8513 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4638 -3.9693 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2031 -1.2773 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4878 -1.8076 2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8555 -3.0173 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 64 1 0 0 0 0
2 20 1 0 0 0 0
2 68 1 0 0 0 0
3 19 2 0 0 0 0
4 23 1 0 0 0 0
4 69 1 0 0 0 0
5 29 1 0 0 0 0
5 77 1 0 0 0 0
6 32 2 0 0 0 0
7 31 2 0 0 0 0
8 37 1 0 0 0 0
8 40 1 0 0 0 0
9 40 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 24 1 0 0 0 0
18 27 1 0 0 0 0
18 49 1 0 0 0 0
20 26 1 0 0 0 0
20 50 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 30 1 0 0 0 0
23 31 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 32 1 0 0 0 0
29 63 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 35 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 36 2 0 0 0 0
35 76 1 0 0 0 0
36 37 1 0 0 0 0
36 78 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 41 1 0 0 0 0
41 85 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
4.2 InChl
InChI=1S/C32H46O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h10-12,18-21,24-25,34-36,40H,13-15H2,1-9H3/b11-10+/t18-,19+,20+,21-,24+,25+,29+,30-,31-,32+/m1/s1
4.3 InChlKey
JWTLSWGHJPRCIB-JLEYTYLISA-N
4.4 Canonical SMILES
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2C(C=C4C3CC(C(=O)C4(C)C)O)O)C)C)C)O)O
4.5 lsomeric SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2[C@H](C=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)O)C)C)C)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
