3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
-3.8739 2.2105 -0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5212 -2.4447 -1.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5890 -1.2378 0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4445 3.2011 0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4568 -1.8487 0.0475 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6821 -0.9273 -0.5180 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9309 -1.1710 1.0110 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8135 0.3171 0.5361 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2573 -0.7755 -0.4708 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7473 -0.6639 -0.2466 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3899 -1.0418 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 -0.1871 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 -2.4674 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7057 -1.8066 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7290 -1.8014 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0589 -1.1487 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7132 -0.2664 -0.7107 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9676 1.7713 -0.0184 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7272 -0.2397 1.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0843 0.0164 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0268 -3.0649 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1424 0.1567 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4203 2.2926 0.2173 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9733 0.9976 0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2628 -0.1912 1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6811 0.0491 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 1.1226 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4623 1.1619 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3437 -2.6069 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0873 -1.8712 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 0.0397 -2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 2.7740 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7177 -1.3407 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8076 3.3277 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6704 3.2326 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4620 4.4321 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1975 0.3603 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 0.1220 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2005 -2.5708 -2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 -3.5126 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2926 -2.0936 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9038 -2.7470 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4268 -2.6124 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5903 -1.2955 -2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7083 -1.8685 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9284 -0.3141 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7829 1.7492 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2144 -0.1287 2.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6894 -0.6948 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8980 -0.7194 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0175 0.4114 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8135 -2.7739 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2491 -3.5619 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4393 -3.8358 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6289 -0.2848 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9436 0.7759 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4448 0.8400 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 2.8038 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9946 0.9344 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 0.4274 2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 0.5691 2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1031 1.6363 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4945 1.7639 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4582 1.5398 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5429 0.7848 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9906 -3.3853 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9552 -2.8450 2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4297 -2.7281 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6638 -2.6257 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6886 -1.5578 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 -2.3619 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9045 -0.8410 -2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9863 0.4475 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2617 0.7754 -2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 2.8071 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9387 2.5227 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1481 3.7862 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8080 2.8874 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8098 3.7254 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 4.1759 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1613 -3.1563 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4210 4.7591 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 5.2475 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7290 4.1894 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 35 1 0 0 0 0
2 33 1 0 0 0 0
2 81 1 0 0 0 0
3 33 2 0 0 0 0
4 35 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 37 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 30 1 0 0 0 0
11 25 2 0 0 0 0
12 26 2 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 24 1 0 0 0 0
17 31 1 0 0 0 0
17 33 1 0 0 0 0
18 23 1 0 0 0 0
18 32 1 0 0 0 0
18 47 1 0 0 0 0
19 27 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 28 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 28 1 0 0 0 0
23 34 1 0 0 0 0
23 58 1 0 0 0 0
24 27 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 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
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 36 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,4aR,6aS,6bR,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid
4.2 InChl
InChI=1S/C32H48O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9-10,19-20,24-26H,11-18H2,1-8H3,(H,34,35)/t19-,20+,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1
4.3 InChlKey
OEMFBCQMOLVLCR-YYLQXJDASA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CC=C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC=C4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)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
