3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
2.5533 0.9368 -0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0340 3.1532 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8645 -2.6247 -0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 -0.6500 1.1058 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3551 3.6192 -1.7920 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 -3.3201 -2.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8235 -2.1037 2.8140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 -0.3068 0.1258 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1644 0.4694 0.3972 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6635 0.8376 -0.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4660 -1.0764 0.1913 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2382 0.1836 -0.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0947 -1.5419 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9968 -1.4826 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5972 -1.5955 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1543 2.1734 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2499 1.5281 0.0909 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0945 1.3316 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8266 2.6070 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4024 -0.7191 1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7600 -0.5022 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4249 0.8836 1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -0.8418 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5665 0.9540 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5672 1.9611 -0.5823 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1722 -2.9023 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6918 -1.5594 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1672 -0.2799 -1.0924 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3056 -1.2402 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8030 -1.7326 0.3179 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9885 -1.7774 -1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9292 3.8896 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9910 -2.6603 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 5.1055 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7587 -0.9765 2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2132 0.2597 3.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 1.0160 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1111 -1.6126 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4269 0.3592 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5904 -1.5958 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8055 -2.4629 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8090 -2.6417 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8185 -1.0270 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8832 2.9706 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 2.0996 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4575 1.3964 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 2.3932 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7680 1.2496 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9779 2.8431 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5023 3.5355 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0750 0.1159 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6551 -1.5128 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3081 -1.1265 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8329 -0.7335 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4293 -0.6311 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2644 1.9554 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4504 0.7113 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7809 0.3483 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 -1.7889 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1310 -1.0439 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1150 1.5866 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9957 1.1628 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3829 2.1540 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5918 -3.6432 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8723 -2.9443 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2220 -3.2192 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0963 -2.1442 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6716 -2.0472 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8927 -0.5861 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9632 -0.0704 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 -2.3011 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8554 -1.6177 -3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 5.7229 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0419 5.6936 -0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8109 4.8047 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0212 0.7355 2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 -0.0110 4.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3721 0.9470 3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 28 1 0 0 0 0
2 25 1 0 0 0 0
2 32 1 0 0 0 0
3 30 1 0 0 0 0
3 33 1 0 0 0 0
4 30 1 0 0 0 0
4 35 1 0 0 0 0
5 32 2 0 0 0 0
6 33 2 0 0 0 0
7 35 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 21 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
17 46 1 0 0 0 0
18 24 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 28 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
31 72 1 0 0 0 0
32 34 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 36 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,4aR,4bS,10aS,12aS)-3-(2-acetyloxy-5-oxo-2H-furan-3-yl)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
4.2 InChl
InChI=1S/C29H42O7/c1-16(30)33-25-18-8-9-23-28(5,13-10-22-27(3,4)11-7-12-29(22,23)6)20(18)15-21(35-25)19-14-24(32)36-26(19)34-17(2)31/h14,18,20-23,25-26H,7-13,15H2,1-6H3/t18-,20+,21+,22?,23?,25-,26?,28-,29-/m0/s1
4.3 InChlKey
MZXCAKUNUVJPJS-RYYLEPEISA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1[C@H]2CCC3[C@]([C@@H]2C[C@@H](O1)C4=CC(=O)OC4OC(=O)C)(CCC5[C@@]3(CCCC5(C)C)C)C
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
