3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
4.3574 -3.0618 0.6149 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7073 -4.1791 -0.8785 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2415 4.0739 1.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1409 3.8416 -1.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8274 0.5004 -0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3569 0.3515 1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7058 -0.0764 -0.4402 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2520 0.0107 -0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1137 -1.1011 0.5563 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4408 -0.6515 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6628 -0.7380 0.9861 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1601 -0.3147 -0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8883 1.1936 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1517 -0.8461 0.3463 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0652 -1.3192 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 1.0386 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4371 -1.7969 1.2928 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8932 1.3414 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6083 -0.3052 0.2843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1779 -1.9265 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6436 -1.5334 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6734 0.3222 2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0124 -1.8364 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0855 -1.3240 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7490 -0.3072 -0.7273 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2880 2.1003 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3905 -3.1733 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1057 -0.3368 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1860 -1.6404 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 0.9008 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9329 3.4250 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2773 -0.7523 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5789 -0.6936 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8631 5.3538 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4520 0.3307 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7582 0.3058 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1708 1.6070 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0832 0.5012 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1035 0.7152 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0521 -2.0637 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4741 -1.7280 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3517 -0.1459 -2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1957 1.6669 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1337 1.9244 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7876 -0.2425 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2019 -0.3918 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6304 -2.0682 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0688 1.2137 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0938 1.8626 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0460 -1.9694 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7915 1.1458 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2620 1.9661 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7452 0.5912 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0185 -2.1394 2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0630 -2.8492 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1672 -2.3886 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1505 -1.2813 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2903 1.1927 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0688 -0.1109 3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3214 0.6949 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4690 -2.3129 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9293 -1.4722 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 -0.9896 -2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7044 -1.2170 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0423 1.5873 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4072 2.2888 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0840 -1.0349 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2980 0.6542 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6315 -0.6519 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7306 -2.4523 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 1.0689 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 0.7640 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4178 1.8226 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3258 -0.1504 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1271 -1.7840 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8222 -1.5957 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0555 5.7612 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1964 6.0360 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8163 5.2503 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8915 -0.6546 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7632 1.1035 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1252 1.7320 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7876 1.6605 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4138 2.4703 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9349 1.6808 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1036 0.7169 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0469 -0.0961 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 27 2 0 0 0 0
3 31 1 0 0 0 0
3 34 1 0 0 0 0
4 31 2 0 0 0 0
5 36 1 0 0 0 0
5 38 1 0 0 0 0
6 38 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 40 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 24 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
18 26 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
20 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 27 1 0 0 0 0
23 29 2 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
25 64 1 0 0 0 0
26 31 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
28 32 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
32 33 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 35 2 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
38 39 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 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)-14-[(E,2R)-7-acetyloxy-6-methylhept-5-en-2-yl]-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate
4.2 InChl
InChI=1S/C33H48O6/c1-20(18-38-23(4)34)9-8-10-21(2)24-11-13-31(6)26-17-25-28(22(3)29(36)39-25)33(14-12-27(35)37-7)19-32(26,33)16-15-30(24,31)5/h9,21,24-26,28H,3,8,10-19H2,1-2,4-7H3/b20-9+/t21-,24-,25-,26+,28-,30-,31+,32+,33-/m1/s1
4.3 InChlKey
FIRSFLGJMZPSJW-ZVSFRYLWSA-N
4.4 Canonical SMILES
CC(CCC=C(C)COC(=O)C)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)/COC(=O)C)[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
