3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 1 0 0 0 0 0999 V2000
1.9704 1.5197 0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 -3.2555 -0.9445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 -0.1601 1.8085 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1069 -1.3441 -1.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9562 -1.5724 2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7027 1.2862 0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 2.2271 -1.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6409 1.7966 1.4987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2172 0.3518 -0.5151 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6483 -0.9098 -0.6114 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5364 -0.0916 -1.1577 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9710 -0.7401 0.1555 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7993 0.3911 -0.5482 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5428 1.4761 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2907 -2.0565 -0.2624 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5880 0.8784 -0.5788 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6602 -1.5950 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7207 0.8679 0.8509 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9435 1.6889 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2235 0.5844 0.1060 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7495 -2.0579 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9504 -0.8057 0.1963 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1158 -1.8845 0.9153 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8893 0.2468 -0.1051 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9364 1.9811 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1003 1.3090 1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1410 1.4729 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3660 -0.6809 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 -0.4138 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6069 1.4420 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1419 0.4647 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3912 0.3168 3.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9840 -0.8701 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9946 1.0252 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6035 -0.2217 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5402 -2.0580 -1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9203 -0.6090 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9253 -1.0668 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4926 -0.0242 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7400 -0.4227 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9669 0.0744 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6508 1.2321 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 2.4260 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3127 -2.2705 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9618 -2.1660 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3980 -1.8138 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 1.6109 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8285 2.1254 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4460 2.4485 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8726 -2.4888 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1641 -2.7766 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6386 -2.8484 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7018 -0.4482 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6925 2.6773 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2714 1.5872 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 2.6090 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 0.8686 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 2.3659 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0363 1.3076 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3290 -0.5565 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9325 -1.5999 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6055 -3.9275 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8349 0.2673 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0822 -1.2658 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5938 -2.1834 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2174 2.2283 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2121 0.4800 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4336 -2.2847 2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4649 -0.5392 3.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 1.0376 3.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3816 0.7691 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9694 -2.9577 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5933 -2.2508 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4687 -1.8962 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7190 0.0365 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1931 -1.6488 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8825 -0.5066 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 62 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 22 1 0 0 0 0
4 65 1 0 0 0 0
5 23 1 0 0 0 0
5 68 1 0 0 0 0
6 24 1 0 0 0 0
6 34 1 0 0 0 0
7 27 2 0 0 0 0
8 34 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 40 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
23 52 1 0 0 0 0
24 29 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 33 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 31 2 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 35 1 0 0 0 0
35 37 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,5S,6R,8S,9R,12S,13R,18R,19R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,18,19-trihydroxy-8-methoxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-15-en-14-one
4.2 InChl
InChI=1S/C29H40O8/c1-14-11-22(36-24(33)15(14)2)27(4)19-13-18(30)23-16-12-21(32)29(34)9-6-7-20(31)26(29,3)17(16)8-10-28(19,23)25(35-5)37-27/h6-7,16-19,21-23,25,30,32,34H,8-13H2,1-5H3/t16-,17+,18+,19-,21-,22-,23-,25+,26+,27-,28+,29+/m1/s1
4.3 InChlKey
NPXYPNIBFMPFKU-IIODSFQOSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C2(C3CC(C4C3(CCC5C4CC(C6(C5(C(=O)C=CC6)C)O)O)C(O2)OC)O)C)C
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3C[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(C(=O)C=CC6)C)O)O)[C@H](O2)OC)O)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
