3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
3.2956 -1.1098 2.6187 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2799 -1.7630 -1.6149 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7541 -1.2178 -0.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7936 -1.2782 1.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4735 3.0045 0.7402 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1818 1.7547 2.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4340 1.2094 -0.0999 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2355 0.0063 0.5200 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9755 0.5940 -0.6500 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8092 0.1634 0.5645 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2371 0.2117 -0.9504 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2694 1.9570 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 -0.2134 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 -0.4666 0.4774 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4972 1.2768 -1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9481 0.8088 0.0326 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9067 1.7297 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5236 -0.4919 1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7800 0.1065 -1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 -1.0998 1.2086 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3927 1.3658 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1101 2.3028 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6366 -1.7989 -0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9597 -0.6374 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7066 -0.3621 -1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 1.3984 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 -1.1511 -0.5461 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4690 0.5698 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1871 -1.9341 -0.1487 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9562 -1.1638 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8654 -0.7064 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5903 1.3612 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 -0.0916 -2.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8067 1.8805 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 -3.0222 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7578 -3.1931 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1090 -0.8386 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8479 -0.7365 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6459 2.8951 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 2.3015 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4778 -0.6306 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1951 0.8073 -2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1815 2.0761 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5684 2.0610 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8513 2.6191 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7061 0.1700 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 -1.4840 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0128 -2.0165 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9405 2.2659 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5397 0.6522 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 2.5886 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2455 3.2328 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6446 1.9948 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4819 -1.1518 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1018 -0.0031 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 -1.3772 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 -0.4432 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2948 1.3491 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1210 2.3330 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 1.4720 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9310 -2.0627 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 1.4132 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8938 0.5252 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4695 -1.9795 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9559 -0.8135 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6207 -0.6275 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5866 1.3460 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1088 2.2867 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7579 1.4312 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0413 -0.2813 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 -0.9449 -3.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6862 0.7926 -3.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2237 -3.9520 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8524 -2.9670 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1722 -3.1195 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6115 -1.9695 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8503 -3.2097 -0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5124 -3.2378 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3918 -4.1053 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4019 -2.6493 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0393 -2.0726 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3938 3.7096 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 76 1 0 0 0 0
2 23 1 0 0 0 0
2 80 1 0 0 0 0
3 27 1 0 0 0 0
3 81 1 0 0 0 0
4 30 2 0 0 0 0
5 34 1 0 0 0 0
5 82 1 0 0 0 0
6 34 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 24 2 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 27 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 30 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 29 1 0 0 0 0
23 35 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
28 31 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 31 1 0 0 0 0
29 36 1 0 0 0 0
29 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 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
35 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aS,6aS,6bR,8aS,10R,12S,12aR,14bS)-1,10,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-19,21-23,32-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1
4.3 InChlKey
VBLIMTVKFVIDFU-PAZRJNPVSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(=O)C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H](C(=O)[C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)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
