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
3.0799 -3.2449 0.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3323 -4.4605 -0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7576 3.6104 1.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5963 3.3621 -1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7408 -0.1086 0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 -0.0856 -0.4061 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2637 -0.2024 -0.5315 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0319 -1.0375 0.5745 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3837 -0.7240 -1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 -0.4759 1.0185 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0949 0.1200 -0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1642 1.3108 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0813 -1.1142 0.3446 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9595 -1.4078 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3719 1.3960 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2807 -2.0088 1.2781 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0441 1.0325 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5257 0.3328 0.3373 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3678 -1.5406 1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7540 -0.9115 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 0.5238 2.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8501 -2.1640 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1789 -0.8475 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6498 0.5470 -0.6704 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5541 1.7604 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1060 -3.4391 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9966 0.7007 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0325 -2.0542 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3332 1.7567 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3545 2.9896 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1923 0.8873 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4763 1.0022 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5308 4.8011 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5425 0.1884 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6792 -1.0370 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7026 0.5425 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8348 -1.9729 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 -0.1875 -2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2794 -1.7937 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 1.9508 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5332 1.7852 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7603 -0.5854 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1968 -0.5234 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4447 -2.1297 2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 2.2638 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6097 1.6368 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8715 -2.2585 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5131 1.7268 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 0.7231 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 1.2155 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 -1.8207 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2712 -2.4655 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2228 -0.6199 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4016 -1.6574 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5440 1.3056 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1225 1.0250 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 -0.0003 3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 -1.1542 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 -1.7664 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6772 -0.3929 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7512 -0.3303 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7188 2.0653 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2559 1.1724 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1905 -0.1826 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9387 1.5561 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5038 -2.9005 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5615 -1.1074 -1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0610 2.6337 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1862 2.0421 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5454 1.5540 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2144 0.0784 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0977 1.8199 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5164 1.8612 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9461 5.5537 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7865 5.1947 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4561 4.5731 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7526 -1.3277 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4392 -0.8783 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9871 -1.8905 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5825 1.4394 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 26 1 0 0 0 0
2 26 2 0 0 0 0
3 30 1 0 0 0 0
3 33 1 0 0 0 0
4 30 2 0 0 0 0
5 36 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
17 25 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 24 1 0 0 0 0
18 50 1 0 0 0 0
19 20 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 26 1 0 0 0 0
22 28 2 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 29 1 0 0 0 0
24 61 1 0 0 0 0
25 30 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
27 31 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 34 2 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate
4.2 InChl
InChI=1S/C31H44O5/c1-19(17-32)8-7-9-20(2)22-10-12-29(5)24-16-23-26(21(3)27(34)36-23)31(13-11-25(33)35-6)18-30(24,31)15-14-28(22,29)4/h8,17,20,22-24,26H,3,7,9-16,18H2,1-2,4-6H3/b19-8+/t20-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1
4.3 InChlKey
FPFAZZFTBDKRJL-PXERRMOCSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C=O)C1CCC2(C1(CCC34C2CC5C(C3(C4)CCC(=O)OC)C(=C)C(=O)O5)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]5[C@H]([C@]3(C4)CCC(=O)OC)C(=C)C(=O)O5)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
