3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104111 0 1 0 0 0 0 0999 V2000
9.7001 1.6801 -0.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1435 1.0550 0.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0171 -1.2858 -0.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2824 0.3791 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9016 -1.1473 -0.1060 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8526 0.4916 0.3356 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7240 -0.2276 -0.7778 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3279 -1.3010 -0.2239 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5911 -1.6752 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4822 -0.6745 0.9529 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4879 0.9305 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8872 -0.9814 -1.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9633 0.7768 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2923 1.9666 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8664 1.2890 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3985 -2.0496 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6118 0.8073 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8026 2.2067 0.6442 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7021 -1.2663 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 -0.7633 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8169 -2.6909 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 -1.4455 2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4893 1.5637 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4489 -1.9060 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5033 -2.9586 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4179 1.7642 1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9538 0.2105 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8033 -2.0487 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4261 1.1125 0.2100 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2976 0.0646 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9959 -0.3130 -0.0777 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7231 -1.0605 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 2.0815 -0.9899 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0733 -0.4441 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3443 1.6612 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5788 -0.6784 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2995 -3.2557 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1830 0.6048 -1.3668 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2496 2.1433 -2.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7732 0.4093 2.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7038 2.0344 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 3.5137 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9056 -2.0777 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2204 0.5775 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8631 -0.7512 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5549 1.6783 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0607 -0.0244 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0587 -0.7329 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8950 -1.6015 -2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7941 -2.7501 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6867 2.0014 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 0.4671 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5161 -1.7296 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6299 -0.2950 -2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5093 1.1785 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6106 1.4271 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8451 2.3368 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9016 2.6068 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5667 1.2609 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8835 1.0492 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8109 2.3417 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 -1.5654 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8371 -2.9870 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4365 -2.3485 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0091 1.5388 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2576 0.3115 -2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9676 3.2876 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2065 -2.1891 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4680 -1.5652 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2273 -0.8768 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5103 -3.4687 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 -1.2942 2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 -1.1024 2.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4123 -2.5242 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1579 -3.9512 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2269 0.7107 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5036 1.9083 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0058 2.3504 2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6609 1.0927 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2677 1.7618 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5296 -1.4420 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5441 -0.5244 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1878 2.2473 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7812 2.2837 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2408 -4.1412 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 -3.1743 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 -3.4220 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7148 0.2859 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0274 1.3803 -2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1315 3.0898 -2.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2038 0.4003 3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8110 2.7873 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3266 2.4089 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7812 3.9881 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 3.5234 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5556 4.1419 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4101 -2.6211 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5497 -2.1076 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9847 -2.6209 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2096 -1.2019 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1950 -1.4505 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7444 -0.6465 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3085 1.5885 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2122 2.6914 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 29 1 0 0 0 0
2 30 1 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 47 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 48 1 0 0 0 0
9 12 1 0 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 18 1 0 0 0 0
14 57 1 0 0 0 0
14 58 1 0 0 0 0
15 59 1 0 0 0 0
15 60 1 0 0 0 0
15 61 1 0 0 0 0
16 62 1 0 0 0 0
16 63 1 0 0 0 0
16 64 1 0 0 0 0
17 23 1 0 0 0 0
17 65 1 0 0 0 0
17 66 1 0 0 0 0
18 23 1 0 0 0 0
18 26 1 0 0 0 0
18 67 1 0 0 0 0
19 68 1 0 0 0 0
19 69 1 0 0 0 0
19 70 1 0 0 0 0
20 24 1 0 0 0 0
20 27 2 0 0 0 0
21 25 2 0 0 0 0
21 71 1 0 0 0 0
22 72 1 0 0 0 0
22 73 1 0 0 0 0
22 74 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 75 1 0 0 0 0
26 76 1 0 0 0 0
26 77 1 0 0 0 0
26 78 1 0 0 0 0
27 30 1 0 0 0 0
27 79 1 0 0 0 0
28 32 1 0 0 0 0
28 37 1 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
29 35 1 0 0 0 0
30 32 2 0 0 0 0
31 34 1 0 0 0 0
31 36 1 0 0 0 0
33 39 1 0 0 0 0
33 42 1 0 0 0 0
33 80 1 0 0 0 0
34 38 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 40 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 40 2 0 0 0 0
36 43 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
38 41 1 0 0 0 0
38 44 1 0 0 0 0
38 88 1 0 0 0 0
39 41 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
40 91 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
42 94 1 0 0 0 0
42 95 1 0 0 0 0
42 96 1 0 0 0 0
43 97 1 0 0 0 0
43 98 1 0 0 0 0
43 99 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
45100 1 0 0 0 0
45101 1 0 0 0 0
45102 1 0 0 0 0
46103 1 0 0 0 0
46104 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,6R,9S,12R,15S,18R,26S)-6,9,12,15,18,23,31,34-octamethyl-28-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,33-pentaen-13-one
4.2 InChl
InChI=1S/C43H58O3/c1-25(2)30-12-11-27(4)42-16-15-28(5)43(42,23-30)46-37-29(6)31-13-14-35-39(8,32(31)22-34(37)45-42)18-20-41(10)36-21-26(3)33(44)24-38(36,7)17-19-40(35,41)9/h13-15,22,26-27,30,35-36H,1,11-12,16-21,23-24H2,2-10H3/t26-,27?,30?,35?,36?,38+,39+,40-,41+,42+,43+/m1/s1
4.3 InChlKey
LKMJXPLHBAYNQG-YOICIQAESA-N
4.4 Canonical SMILES
C[C@@H]1CC2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3C=CC5=C(C6=C(C=C54)O[C@]78CC=C([C@@]7(O6)CC(CCC8C)C(=C)C)C)C)C)C)C)(CC1=O)C
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
