3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101106 0 1 0 0 0 0 0999 V2000
-5.0476 -0.3627 -0.3606 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5232 -0.3785 -2.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9893 1.0381 -1.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1225 -2.0754 1.0811 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7584 -0.8808 2.4625 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9204 1.7480 0.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5452 1.6340 -2.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3198 -0.2323 -1.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9855 0.3188 1.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6287 -1.3985 0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8751 -0.6724 0.8010 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6576 -0.2787 0.6091 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3553 -1.3390 -0.5416 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0099 -0.6949 -0.3942 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9694 -2.1568 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9075 -1.5579 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4860 -2.5675 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 0.3431 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9575 0.8787 0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6975 0.6355 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 0.4503 1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1037 -1.7473 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9880 -0.2342 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6293 -0.2070 -0.4061 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9336 -2.4487 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4795 -1.1523 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 -1.5655 2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 0.4479 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 0.8019 1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1273 2.1091 -0.4536 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7642 0.0988 -1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3607 0.3402 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5471 2.7376 -0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4691 -2.6974 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2287 -1.9507 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5956 1.7444 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2535 -1.0738 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0748 3.2061 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0112 3.3589 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7117 0.8214 -0.7882 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0387 0.4578 -1.4519 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0445 -0.0525 -0.4186 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7925 1.2687 1.3118 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1784 0.9292 0.7461 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8617 2.3565 2.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5988 0.4819 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1182 -0.6001 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5498 -3.0537 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9769 -1.5407 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8305 -3.0431 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5454 -3.3385 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2209 1.2627 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3994 1.3819 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4733 1.0747 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2353 -0.1395 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 1.3849 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8115 -2.4127 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2427 -2.4078 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 0.4714 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5524 -2.0395 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4596 -3.3197 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0371 -2.8569 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 -1.9930 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5236 -0.6128 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0008 -2.6306 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1063 -1.4449 2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4318 -1.3228 2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6042 -0.1140 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6586 1.4417 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1433 1.5180 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0114 1.7639 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2030 -0.2888 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4266 0.3856 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5009 3.5554 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -2.9385 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -3.6176 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5001 -2.4448 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8775 -2.9582 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7712 -1.2506 -2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3093 -1.9422 -2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5577 1.7204 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6075 2.0787 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1058 3.5698 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2501 4.0626 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0604 2.8588 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1110 2.6012 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9835 3.8483 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3050 4.1171 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3791 0.1227 -3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1151 1.3570 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3075 -2.6311 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8998 -0.3014 -2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7320 -1.0341 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3437 0.3815 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6990 1.8345 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9141 1.8897 -2.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2684 3.2855 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8575 2.5906 2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4812 2.0490 3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2043 -0.8530 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5178 -0.4695 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 40 1 0 0 0 0
2 31 1 0 0 0 0
2 89 1 0 0 0 0
3 31 2 0 0 0 0
4 37 1 0 0 0 0
4 91 1 0 0 0 0
5 37 2 0 0 0 0
6 40 1 0 0 0 0
6 43 1 0 0 0 0
7 41 1 0 0 0 0
7 96 1 0 0 0 0
8 42 1 0 0 0 0
8100 1 0 0 0 0
9 44 1 0 0 0 0
9101 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 27 1 0 0 0 0
12 21 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 47 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 24 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 19 1 0 0 0 0
18 29 2 0 0 0 0
19 23 1 0 0 0 0
19 30 1 0 0 0 0
19 52 1 0 0 0 0
20 28 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 29 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 26 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
23 32 1 0 0 0 0
23 37 1 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
30 33 1 0 0 0 0
30 38 1 0 0 0 0
30 71 1 0 0 0 0
32 36 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 36 1 0 0 0 0
33 39 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
40 41 1 0 0 0 0
40 90 1 0 0 0 0
41 42 1 0 0 0 0
41 92 1 0 0 0 0
42 44 1 0 0 0 0
42 93 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 94 1 0 0 0 0
44 95 1 0 0 0 0
45 97 1 0 0 0 0
45 98 1 0 0 0 0
45 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aS,6aR,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
4.2 InChl
InChI=1S/C36H56O9/c1-18-10-15-35(30(40)41)16-17-36(31(42)43)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)45-29-28(39)27(38)26(37)20(3)44-29/h8,18-20,22-29,37-39H,9-17H2,1-7H3,(H,40,41)(H,42,43)/t18-,19+,20+,22?,23-,24+,25+,26+,27-,28-,29+,33+,34-,35+,36-/m1/s1
4.3 InChlKey
PUOQHFWXBKTHST-KOTQZWMJSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)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
