3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 92 0 1 0 0 0 0 0999 V2000
-6.8127 -0.2921 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4246 -2.7861 -0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3294 2.3845 -0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2206 1.0844 -1.6125 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1016 -2.2071 1.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1507 0.5973 0.7148 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1851 1.0634 -0.0857 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9440 -0.4088 -0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3637 -0.7727 0.3434 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5351 -0.0119 -0.8700 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1978 0.4773 0.7354 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2017 0.9045 0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0043 -0.1789 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0601 1.8003 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0261 2.0045 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 1.3868 1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4575 2.2450 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 1.0494 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1924 -1.6487 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 -1.3803 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 0.0310 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7647 -0.0979 2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0370 -1.6214 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5542 -2.1016 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1886 1.8684 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4003 -1.3786 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4003 -0.3712 0.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3445 -0.8938 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8130 -1.2742 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6357 0.5330 -2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5674 1.3298 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2929 1.7507 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2643 1.9080 -1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3420 -3.1451 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3780 -2.7729 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5435 -1.2805 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7504 3.2757 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0001 -1.0701 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0838 0.0121 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 -1.3729 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0222 0.3824 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5523 2.4473 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2638 2.4306 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5285 2.9777 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0996 1.6053 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9716 2.2948 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2515 0.8727 2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9307 2.8860 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4722 2.8157 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 -2.5536 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3499 -1.1505 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0588 -1.9102 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9570 -2.0227 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2919 -0.4923 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1386 0.8882 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 -0.6876 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5024 0.6373 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0897 -0.7742 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8372 2.7205 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6848 2.3062 -1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6818 1.2510 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9317 -2.2668 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1844 -0.8298 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7366 -0.3043 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2248 -1.2389 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1235 -0.9354 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2412 -2.2807 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 0.2277 -2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 0.1516 -2.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6076 1.6226 -2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8995 1.2694 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0168 2.8092 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3868 1.7150 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7554 2.8764 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3367 2.1205 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1291 1.4197 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7743 -4.0065 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8008 -2.7388 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3024 -3.5201 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8561 -3.6467 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3521 -3.1083 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5614 -2.0804 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3473 4.0701 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8805 3.7253 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3705 2.7431 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3208 -0.1073 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5812 -1.8619 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1780 -1.1130 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 36 1 0 0 0 0
2 23 2 0 0 0 0
3 31 1 0 0 0 0
3 37 1 0 0 0 0
4 31 2 0 0 0 0
5 36 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 22 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 41 1 0 0 0 0
13 26 2 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 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
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 27 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 24 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 29 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 28 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
24 28 1 0 0 0 0
24 34 1 0 0 0 0
24 35 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
27 29 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 38 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4aS,6aR,6bS,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
4.2 InChl
InChI=1S/C33H50O5/c1-20(34)38-25-11-12-30(6)23(29(25,4)5)10-13-31(7)24(30)18-22(35)26-21-19-28(2,3)14-16-33(21,27(36)37-9)17-15-32(26,31)8/h18,21,23,25-26H,10-17,19H2,1-9H3/t21-,23?,25+,26+,30+,31-,32-,33+/m1/s1
4.3 InChlKey
MHESADREAJTXQD-DGYOQBDUSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2=CC(=O)C4C3(CCC5(C4CC(CC5)(C)C)C(=O)OC)C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2=CC(=O)[C@H]4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)OC)C)C)C
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
