3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
4.5389 3.4556 -0.5513 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8209 2.4575 -2.4706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9208 -3.5431 -1.8402 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1470 3.4652 0.4774 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5868 1.5260 -0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5852 0.0194 0.6125 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1256 -0.1954 0.9456 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7553 -1.2434 1.1002 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7638 -1.5201 0.4196 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3331 -2.4934 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8251 -2.7449 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0359 1.2735 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0767 1.0039 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7697 -0.9912 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4168 0.3235 1.3424 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2337 -1.4341 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4580 1.5285 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 1.1089 -0.6853 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3630 0.2714 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4956 -0.0510 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9144 -1.5507 2.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0219 -1.8536 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7781 0.6425 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5124 -1.8849 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7673 0.1926 2.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9440 -1.7247 -0.2711 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2922 1.2931 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 -0.3350 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3176 2.3878 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 1.9200 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9380 -2.1296 -1.7657 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7859 -0.0234 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6260 2.2204 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3404 1.2435 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7348 -1.5537 -2.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6789 -1.0609 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1336 -0.2788 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 -2.4273 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8111 -3.4005 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9451 -3.1717 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 -3.5564 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 2.1770 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2405 1.2161 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5692 1.9317 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8625 0.9319 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5067 -1.9336 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1478 -2.0312 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7390 2.3601 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5818 1.9220 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 -0.5358 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3070 0.3695 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8345 1.2049 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 -0.1410 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6383 0.1704 -2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8915 -1.9622 2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 -0.6715 3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1705 -2.2862 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8213 -1.1210 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 -1.8921 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4370 -2.8316 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0774 -2.8436 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4436 0.9865 3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2667 -0.7603 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8952 0.2726 3.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 -2.4358 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7700 0.3667 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7725 1.5854 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5331 2.0688 0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8486 2.6929 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8072 -1.8100 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2506 4.2951 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 -2.0646 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8613 -1.7013 -3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6292 -0.4754 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7034 -0.9510 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7202 -0.9475 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4180 -2.0883 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8677 -3.7913 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 4.0094 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7970 2.4514 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 71 1 0 0 0 0
2 29 2 0 0 0 0
3 31 1 0 0 0 0
3 78 1 0 0 0 0
4 33 1 0 0 0 0
4 79 1 0 0 0 0
5 34 1 0 0 0 0
5 80 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 18 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 24 2 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
18 29 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 28 1 0 0 0 0
23 30 2 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 32 2 0 0 0 0
30 33 1 0 0 0 0
30 69 1 0 0 0 0
31 35 1 0 0 0 0
31 70 1 0 0 0 0
32 34 1 0 0 0 0
32 36 1 0 0 0 0
33 34 2 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4aS,6aR,6aS,8S,14aS,14bR)-10,11-dihydroxy-8-(1-hydroxyethyl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
4.2 InChl
InChI=1S/C31H44O5/c1-17-24-19(18(2)32)14-22-29(5,20(24)15-21(33)25(17)34)11-13-31(7)23-16-28(4,26(35)36)9-8-27(23,3)10-12-30(22,31)6/h14-15,18-19,23,32-34H,8-13,16H2,1-7H3,(H,35,36)/t18?,19-,23-,27-,28-,29+,30-,31+/m1/s1
4.3 InChlKey
UZTWKCSXTUDYPH-POEAZOMSSA-N
4.4 Canonical SMILES
CC1=C2C(C=C3C(C2=CC(=C1O)O)(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)C(C)O
4.5 lsomeric SMILES
CC1=C2[C@H](C=C3[C@](C2=CC(=C1O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C(C)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
