3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
100105 0 1 0 0 0 0 0999 V2000
3.9287 -1.9878 -0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5644 -2.8973 2.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9059 -5.5820 -0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1034 1.5793 -3.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2260 2.4668 -2.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3246 -1.9752 1.7368 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1217 5.5379 -0.9618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 -1.0324 -0.9157 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8575 -0.5738 0.0831 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6251 -1.1249 -0.1447 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4414 -0.6886 -0.2346 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5429 -2.6667 -0.4061 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8433 -2.5478 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9254 -3.4274 -0.4856 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4217 -2.9865 -1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 0.7813 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8150 1.5053 0.4522 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4495 -0.8616 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9390 0.9521 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5913 -0.9800 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7884 1.2028 -0.7169 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8605 -0.2788 -2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9657 -2.8307 0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9335 -0.3158 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3280 -2.0239 1.6570 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3650 -0.3894 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 1.4752 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7123 -1.5779 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4591 1.2832 1.8656 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1602 1.8711 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8068 2.0458 1.9868 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6746 -4.9074 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -3.4942 -1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7619 1.6153 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2626 1.8264 -1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4933 1.6792 2.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5022 1.8310 3.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8791 -1.4680 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2870 -0.1582 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2300 0.5606 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7268 1.8695 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9579 2.6173 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9540 2.3261 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4289 3.8559 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4248 3.5647 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6624 4.3296 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1360 -1.0244 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 -3.0762 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 -3.1500 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5155 -2.8405 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4508 -4.0661 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0979 -2.5295 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6111 2.5879 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 0.0221 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7733 -0.5980 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 1.5007 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3731 1.2280 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3276 -0.6530 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7498 -2.0631 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8473 -0.2777 -2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4615 -0.7517 -3.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1701 0.7667 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5294 -3.6526 0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3651 -0.7871 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6334 -0.5369 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0679 -1.5933 2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4397 -0.5702 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0414 -0.6956 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2648 0.6962 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3978 2.5160 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 -1.3749 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6679 -2.6455 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7177 -1.4337 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6881 0.2234 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0686 2.9583 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8816 1.5357 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6133 3.1221 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9637 -5.4076 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2984 -4.9850 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 -2.5065 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8710 -4.0957 -2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 -3.9432 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7032 2.1734 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0201 0.5548 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9210 1.4767 3.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 2.7437 2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 1.1027 2.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2069 -2.3732 3.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4996 2.2843 3.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6160 0.7649 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9442 2.2973 4.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7495 -6.5048 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7799 1.9748 -3.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8116 0.1549 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6921 0.1812 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9835 2.2987 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5603 1.7411 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8235 4.4448 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3866 3.9283 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4680 5.9285 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 38 1 0 0 0 0
2 25 1 0 0 0 0
2 88 1 0 0 0 0
3 32 1 0 0 0 0
3 92 1 0 0 0 0
4 35 1 0 0 0 0
4 93 1 0 0 0 0
5 35 2 0 0 0 0
6 38 2 0 0 0 0
7 46 1 0 0 0 0
7100 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 47 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 23 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 17 1 0 0 0 0
16 27 2 0 0 0 0
17 21 1 0 0 0 0
17 29 1 0 0 0 0
17 53 1 0 0 0 0
18 25 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 27 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 24 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 24 1 0 0 0 0
21 30 1 0 0 0 0
21 35 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 25 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 31 1 0 0 0 0
29 36 1 0 0 0 0
29 74 1 0 0 0 0
30 34 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 34 1 0 0 0 0
31 37 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
37 89 1 0 0 0 0
37 90 1 0 0 0 0
37 91 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 94 1 0 0 0 0
40 41 1 0 0 0 0
40 95 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
42 96 1 0 0 0 0
43 45 2 0 0 0 0
43 97 1 0 0 0 0
44 46 2 0 0 0 0
44 98 1 0 0 0 0
45 46 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,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C39H54O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(42)33(36(4,22-40)29(35)16-17-38(30,37)6)46-31(43)14-9-25-7-10-26(41)11-8-25/h7-12,14,23-24,28-30,32-33,40-42H,13,15-22H2,1-6H3,(H,44,45)/b14-9+/t23-,24+,28-,29-,30-,32+,33+,35+,36+,37-,38-,39+/m1/s1
4.3 InChlKey
WKVZBLIEJQJTCN-KJVBOBAHSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1C)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[C@H]([C@@H]([C@@]5(C)CO)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@H]1C)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
