3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
2.8104 -0.8579 2.5492 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6774 -2.2776 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 -2.4199 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1206 2.8192 0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3937 1.8289 -1.7326 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9501 -3.6405 0.9837 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4705 -0.6877 0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5008 0.3885 0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 0.7589 0.7582 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5611 1.5873 1.0544 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5246 1.0007 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8228 3.0651 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6947 -0.7366 1.1235 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6174 2.5172 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2934 3.2374 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3512 0.9100 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 -1.3751 0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2599 1.6348 2.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 -0.4307 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7956 0.3236 -1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9806 0.4656 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8369 1.7085 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 -1.0552 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9487 -0.3739 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 1.0938 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 -0.9229 -1.5757 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6682 -3.1716 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4501 -0.3649 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 -0.6078 -3.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3876 -3.5127 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5609 -0.2469 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4468 -0.6577 2.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 1.1559 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9522 3.7037 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5975 3.4809 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -1.2542 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3626 2.9774 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9792 2.6888 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4351 4.3046 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 2.8783 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9609 -1.9801 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 1.9423 3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 2.3559 2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9233 0.6719 2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8650 -0.7609 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 0.6113 -2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7429 0.6038 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 -0.6256 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4990 0.7580 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5569 0.8673 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 -1.8067 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2092 -2.0122 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 -2.7551 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3221 -0.8262 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5367 0.7204 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4108 0.4244 -3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 -1.2385 -3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1608 -0.8240 -3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1752 -2.7813 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 -3.5426 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8304 -4.5083 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5491 -0.2169 3.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4161 -1.7477 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3193 -0.2958 3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 51 1 0 0 0 0
2 17 1 0 0 0 0
2 27 1 0 0 0 0
3 23 1 0 0 0 0
3 53 1 0 0 0 0
4 22 2 0 0 0 0
5 25 2 0 0 0 0
6 27 2 0 0 0 0
7 28 1 0 0 0 0
7 31 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 32 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate
4.2 InChl
InChI=1S/C24H32O8/c1-11(10-31-12(2)25)14-17(27)15-16(19(29)18(14)28)24(6)9-7-8-23(4,5)22(24)20(30)21(15)32-13(3)26/h11,20-22,27,30H,7-10H2,1-6H3
4.3 InChlKey
FOQUQAGAAHKGMV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3C(C2OC(=O)C)O)(C)C)C)O
4.5 lsomeric SMILES
-
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
