3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98102 0 1 0 0 0 0 0999 V2000
-0.9355 -1.6935 0.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6502 4.0235 -0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3259 0.7498 2.5654 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 1.0715 -1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3363 -0.4454 0.9837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2891 0.5914 -0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 -1.8198 -2.4622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6151 -2.5554 2.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6085 4.6710 -2.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 -1.4243 1.9521 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5519 -2.1448 1.9694 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3907 0.7684 0.8606 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1170 -3.8215 -2.7354 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 1.7586 0.0963 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7907 1.3727 1.4736 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7399 0.3366 -0.5315 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9312 -0.6617 0.6434 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5604 2.6753 -0.8180 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6157 0.1331 1.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9244 2.2688 -0.8626 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7220 0.9826 1.2942 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4764 2.0871 0.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8562 0.2410 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2979 -1.3661 0.6571 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9840 1.9192 0.3362 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9270 3.2656 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8167 2.5140 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9258 2.4583 2.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2846 2.9606 -0.7696 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1873 -1.2215 -1.9326 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6361 -2.0316 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3703 2.5607 -1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2490 -1.2831 -3.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8973 -2.5679 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1974 4.9171 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8306 -0.5041 2.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4092 -0.9742 1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5319 0.1377 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1123 -3.1286 -2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1805 -3.5806 1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 6.2787 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -0.6021 4.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4142 0.1027 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7257 -1.2569 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7994 -3.6168 -3.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9360 -1.9100 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6971 -1.9142 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1180 -3.2202 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 -3.2245 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 -3.8774 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 0.0123 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9576 2.5849 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 0.4726 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 -0.3838 2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7787 0.0860 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 3.0263 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 0.7341 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5189 0.7691 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3374 -2.1687 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5101 2.1753 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6556 4.3020 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 3.1742 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5436 1.9219 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2751 2.7850 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6893 3.4502 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4425 2.1509 3.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 2.6538 2.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4831 3.4093 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6052 3.8906 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7198 -2.1967 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1708 -3.0192 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7270 1.2718 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 1.6483 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 3.3542 -2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3288 2.4077 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8332 -0.9691 -3.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0844 -0.6138 -2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6951 -2.2698 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 -3.2637 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7569 -3.7331 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 -4.5223 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2093 6.6019 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 6.9912 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 6.2569 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 0.1095 4.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 -1.6120 4.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6638 -0.4080 4.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2695 -0.3260 2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9649 0.8749 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7661 0.5305 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0303 -3.5262 -2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8902 -4.6705 -3.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 -3.0431 -4.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7495 -1.4157 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7383 -1.4448 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0603 -3.7290 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0779 -3.7370 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2311 -4.8978 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 34 1 0 0 0 0
2 18 1 0 0 0 0
2 35 1 0 0 0 0
3 21 1 0 0 0 0
3 36 1 0 0 0 0
4 20 1 0 0 0 0
4 72 1 0 0 0 0
5 24 1 0 0 0 0
5 37 1 0 0 0 0
6 25 1 0 0 0 0
6 38 1 0 0 0 0
7 30 1 0 0 0 0
7 39 1 0 0 0 0
8 34 2 0 0 0 0
9 35 2 0 0 0 0
10 36 2 0 0 0 0
11 37 2 0 0 0 0
12 38 2 0 0 0 0
13 39 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
22 56 1 0 0 0 0
23 30 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 31 1 0 0 0 0
24 59 1 0 0 0 0
25 29 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 32 1 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 40 1 0 0 0 0
35 41 1 0 0 0 0
36 42 1 0 0 0 0
37 43 1 0 0 0 0
38 44 1 0 0 0 0
39 45 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
42 87 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
43 90 1 0 0 0 0
44 46 2 0 0 0 0
44 47 1 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 48 1 0 0 0 0
46 94 1 0 0 0 0
47 49 2 0 0 0 0
47 95 1 0 0 0 0
48 50 2 0 0 0 0
48 96 1 0 0 0 0
49 50 1 0 0 0 0
49 97 1 0 0 0 0
50 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,6,8,8a,10-pentaacetyloxy-3a-hydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[b]fluoren-1-yl] benzoate
4.2 InChl
InChI=1S/C37H48O13/c1-19-15-36(44)28(29(19)48-31(43)25-13-11-10-12-14-25)30(46-21(3)39)34(8)18-37(50-24(6)42)26(35(34,9)32(36)47-22(4)40)16-33(7,49-23(5)41)17-27(37)45-20(2)38/h10-14,19,26-30,32,44H,15-18H2,1-9H3/t19-,26-,27-,28+,29-,30+,32+,33+,34-,35+,36+,37-/m0/s1
4.3 InChlKey
IKVFCMXVZDVCLH-IEBUTITNSA-N
4.4 Canonical SMILES
CC1CC2(C(C1OC(=O)C3=CC=CC=C3)C(C4(CC5(C(C4(C2OC(=O)C)C)CC(CC5OC(=O)C)(C)OC(=O)C)OC(=O)C)C)OC(=O)C)O
4.5 lsomeric SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@]5([C@H]([C@@]4([C@H]2OC(=O)C)C)C[C@@](C[C@@H]5OC(=O)C)(C)OC(=O)C)OC(=O)C)C)OC(=O)C)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
