3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
108114 0 1 0 0 0 0 0999 V2000
0.8975 -3.7729 0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8667 -4.9649 0.7394 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2636 -2.6937 0.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5042 -0.5649 -0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5326 0.4447 -0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4545 -1.6570 -0.5394 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7982 -0.7214 -1.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4685 -2.6126 0.1987 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3832 -3.1494 -0.7578 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5256 -4.2906 -0.0756 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2700 -0.6343 -1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5446 -1.9781 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3692 0.7232 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3613 -0.8940 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9007 0.7709 -1.4311 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8290 -2.0499 1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4418 -0.0949 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 -3.8900 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 -4.6303 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0874 -1.2696 -3.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6860 -2.8743 2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3994 -5.5698 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3830 2.2171 -1.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0221 -4.7161 2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2646 -5.5492 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 -4.9874 1.0887 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9346 2.8732 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9098 2.2607 -1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3504 4.3426 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8436 5.0172 1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 -3.9092 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2843 6.4771 1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8649 -2.5466 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7828 7.0472 2.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7838 7.3451 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0001 -1.5446 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3818 -1.6152 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3635 -0.3041 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1104 -0.4357 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1069 0.8701 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4988 0.8168 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3286 2.0191 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6551 1.8614 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3178 0.5446 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8496 3.3977 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7570 4.1333 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4844 3.9793 -1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2993 5.4506 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0267 5.2965 -1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9341 6.0322 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1326 -2.3296 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0890 -3.4600 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 -3.6114 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0457 -0.0553 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8199 -0.0548 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1885 -2.2598 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 -1.8105 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9198 1.2056 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0351 1.3086 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7715 -0.2093 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8461 -1.6013 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3050 0.3751 -2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5927 -2.0101 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 -1.0245 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1552 -0.8098 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0243 0.4505 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7346 -3.7231 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6018 -5.0902 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1621 -1.3606 -3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6520 -2.2597 -3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6733 -0.6068 -3.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3460 -2.6272 3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7785 -5.8711 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2620 -5.4282 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -6.4208 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9749 2.7968 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6673 -4.2179 2.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4632 -5.6719 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6874 -6.5512 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 -5.6560 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7996 -5.7293 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3254 2.3415 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8442 2.8478 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2652 1.6494 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2582 3.2803 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4083 1.9110 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4423 4.4280 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9725 4.8802 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7468 4.9658 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1864 4.4247 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3809 6.5139 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 -1.9717 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4252 -2.1081 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6884 7.0532 3.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1346 8.0744 3.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1492 6.4479 3.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6991 7.2591 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0179 8.4003 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2635 7.0716 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8859 -2.5774 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2915 -0.1771 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 1.8192 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3192 2.7127 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0367 3.6944 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5496 3.4193 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 6.0234 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7420 5.7494 -2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5775 7.0577 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 31 1 0 0 0 0
2 31 2 0 0 0 0
3 33 1 0 0 0 0
3 36 1 0 0 0 0
4 39 1 0 0 0 0
4 44 1 0 0 0 0
5 44 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 51 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 52 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 53 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
12 56 1 0 0 0 0
12 57 1 0 0 0 0
13 15 1 0 0 0 0
13 58 1 0 0 0 0
13 59 1 0 0 0 0
14 17 1 0 0 0 0
14 60 1 0 0 0 0
14 61 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
15 62 1 0 0 0 0
16 21 1 0 0 0 0
16 63 1 0 0 0 0
16 64 1 0 0 0 0
17 65 1 0 0 0 0
17 66 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
19 67 1 0 0 0 0
19 68 1 0 0 0 0
20 69 1 0 0 0 0
20 70 1 0 0 0 0
20 71 1 0 0 0 0
21 72 1 0 0 0 0
22 73 1 0 0 0 0
22 74 1 0 0 0 0
22 75 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 76 1 0 0 0 0
24 26 1 0 0 0 0
24 77 1 0 0 0 0
24 78 1 0 0 0 0
25 26 1 0 0 0 0
25 79 1 0 0 0 0
25 80 1 0 0 0 0
26 81 1 0 0 0 0
27 29 1 0 0 0 0
27 82 1 0 0 0 0
27 83 1 0 0 0 0
28 84 1 0 0 0 0
28 85 1 0 0 0 0
28 86 1 0 0 0 0
29 30 1 0 0 0 0
29 87 1 0 0 0 0
29 88 1 0 0 0 0
30 32 1 0 0 0 0
30 89 1 0 0 0 0
30 90 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 91 1 0 0 0 0
33 92 1 0 0 0 0
33 93 1 0 0 0 0
34 94 1 0 0 0 0
34 95 1 0 0 0 0
34 96 1 0 0 0 0
35 97 1 0 0 0 0
35 98 1 0 0 0 0
35 99 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37100 1 0 0 0 0
38 40 2 0 0 0 0
38101 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40102 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 45 1 0 0 0 0
43 44 1 0 0 0 0
43103 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
46 48 1 0 0 0 0
46104 1 0 0 0 0
47 49 2 0 0 0 0
47105 1 0 0 0 0
48 50 2 0 0 0 0
48106 1 0 0 0 0
49 50 1 0 0 0 0
49107 1 0 0 0 0
50108 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,4aR,4bR,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
4.2 InChl
InChI=1S/C45H58O5/c1-29(2)10-9-11-30(3)32-14-19-39-37-17-15-33-24-35(20-23-45(33,5)40(37)21-22-44(39,4)27-32)49-43(47)28-48-34-16-18-36-38(31-12-7-6-8-13-31)26-42(46)50-41(36)25-34/h6-8,12-13,15-16,18,25-26,29-30,32,35,37,39-40H,9-11,14,17,19-24,27-28H2,1-5H3/t30-,32+,35+,37-,39+,40+,44+,45-/m0/s1
4.3 InChlKey
KBYILHOJMPSPJO-PVIKESTJSA-N
4.4 Canonical SMILES
C[C@@H](CCCC(C)C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)C)C)OC(=O)COC5=CC6=C(C=C5)C(=CC(=O)O6)C7=CC=CC=C7
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
