3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99104 0 1 0 0 0 0 0999 V2000
4.1814 -1.9169 1.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3346 0.7408 1.4431 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0828 -0.4549 -2.8346 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3175 0.9859 -2.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9893 -0.8132 2.8894 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7642 2.6852 -2.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 -1.1969 -0.5467 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2362 -0.1965 -0.0962 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2785 -0.6295 -0.3623 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7761 -0.7338 0.1580 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4542 -2.0876 0.1987 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9836 -2.6481 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0326 0.7684 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5451 -3.0488 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9311 -2.6241 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4597 1.3411 -0.0191 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5777 1.2426 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 0.3106 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9529 -1.6153 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4726 0.3951 -0.7147 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5260 -1.1805 -2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3534 -1.0318 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7922 -1.5781 1.0755 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6617 -0.1500 0.5459 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0261 1.6053 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -0.4990 -1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7323 -0.9186 1.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9064 1.7666 1.4243 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9159 0.9219 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3532 2.3317 1.4130 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9422 -3.9394 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5633 -2.9796 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3197 1.3041 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2027 0.3625 -2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9237 2.7714 2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8578 2.7276 2.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0139 -1.0731 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9701 -0.5131 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9128 0.3463 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9250 0.9617 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7034 1.0039 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0788 1.4853 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6621 1.5860 -1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0373 2.0675 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8291 2.1177 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2965 -0.1746 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1270 -2.0285 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6682 -3.3666 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0883 -2.7951 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4026 -3.1007 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4087 -4.0704 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4661 2.2791 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0067 1.9549 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2991 1.4227 -1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1908 1.3270 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 0.4151 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9131 -2.6061 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8653 -1.8056 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9613 -0.2511 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 -1.3137 -2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1515 -2.0045 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0815 -1.7035 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5934 -1.0480 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4907 -1.5951 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1691 -0.0426 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2490 2.6525 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4721 -1.3925 -2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7590 -0.3148 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2105 0.3439 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0049 -0.2612 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5112 -1.9463 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 -0.7098 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9193 0.8895 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0406 1.8055 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6350 0.1798 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3738 3.2331 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4814 -4.7722 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4106 -3.8143 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9668 -4.2487 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 -2.1002 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4953 -3.5423 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 -3.6089 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3351 1.7190 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3660 0.4103 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8793 3.6953 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2074 3.0305 3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9138 2.3574 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8974 0.6848 2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7480 1.9025 3.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3179 3.5950 3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9171 3.0054 2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9240 -0.4896 -3.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8759 -0.8504 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9741 0.6268 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8013 0.6229 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2563 1.4523 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4863 1.6234 -3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9446 2.4796 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4570 2.6329 -3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 37 1 0 0 0 0
2 24 1 0 0 0 0
2 88 1 0 0 0 0
3 34 1 0 0 0 0
3 92 1 0 0 0 0
4 34 2 0 0 0 0
5 37 2 0 0 0 0
6 45 1 0 0 0 0
6 99 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 46 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 47 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 16 1 0 0 0 0
13 25 2 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 23 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
16 52 1 0 0 0 0
17 25 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 24 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 22 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 22 1 0 0 0 0
20 29 1 0 0 0 0
20 34 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 24 1 0 0 0 0
23 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
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 30 1 0 0 0 0
28 35 1 0 0 0 0
28 73 1 0 0 0 0
29 33 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 33 1 0 0 0 0
30 36 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 93 1 0 0 0 0
39 40 1 0 0 0 0
39 94 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 95 1 0 0 0 0
42 44 2 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 45 1 0 0 0 0
44 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-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/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,24+,28-,29+,30-,32+,33+,36+,37-,38-,39+/m1/s1
4.3 InChlKey
FEVUQLLYZLSRLB-SVRRIJHPSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)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](C5(C)C)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
