3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 1 0 0 0 0 0999 V2000
-1.8964 1.1109 -0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9573 -1.4482 1.7053 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1773 1.1221 -1.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6850 1.1081 -0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 -1.6024 -2.5349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8475 2.5204 1.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6748 1.5849 -1.6131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1213 0.2688 0.3912 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7100 -1.0269 0.3468 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4905 -0.2034 0.9283 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0709 -0.8257 -0.3440 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9094 0.2547 0.4276 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2687 -2.0224 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 1.3265 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 -1.7011 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5153 0.7284 0.2710 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0664 1.5452 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3257 0.4946 -0.2310 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5504 0.8634 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8583 -2.1428 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 0.1000 -0.0524 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2008 -1.9406 -1.1692 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9953 -0.8694 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7783 1.9932 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 1.2626 -1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2009 1.3943 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5484 -0.4233 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2172 -1.1735 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5474 0.9488 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0015 -0.2513 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9381 -0.8773 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0034 0.8616 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6074 -0.3060 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4752 -1.9706 1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9735 -0.7037 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 -0.1536 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 -0.4694 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1273 -0.1315 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0187 -3.0647 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3985 -1.8662 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 1.0713 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1412 2.2966 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4219 -1.9942 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6132 -2.3160 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 2.2196 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 2.0885 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0230 -2.5805 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 -2.8605 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7563 -0.6757 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7311 -2.9005 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4514 -0.7768 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0736 1.7684 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8898 2.6259 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 2.6472 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4919 0.8461 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9806 2.3169 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2047 1.2540 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6567 0.3378 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9831 -1.2565 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6518 -2.1556 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8569 -1.4706 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1479 1.6275 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9901 -0.5732 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3238 -1.7101 2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9490 -2.9093 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5460 -2.1459 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2611 -1.7103 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0083 -0.7065 -1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7257 0.0018 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 51 1 0 0 0 0
3 19 2 0 0 0 0
4 21 1 0 0 0 0
4 32 1 0 0 0 0
5 22 1 0 0 0 0
5 61 1 0 0 0 0
6 26 2 0 0 0 0
7 32 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 27 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 28 2 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 29 1 0 0 0 0
27 31 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
29 30 2 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,5S,6R,9S,12S,13R,19R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2,19-dihydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,17-diene-8,14-dione
4.2 InChl
InChI=1S/C28H34O7/c1-14-12-22(34-23(31)15(14)2)26(4)20-9-11-28(33)18-13-19(29)17-6-5-7-21(30)25(17,3)16(18)8-10-27(20,28)24(32)35-26/h5-7,16,18-20,22,29,33H,8-13H2,1-4H3/t16-,18+,19+,20+,22+,25+,26+,27+,28+/m0/s1
4.3 InChlKey
SLWBVOUPUSEZHZ-MXRDNREFSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C2(C3CCC4(C3(CCC5C4CC(C6=CC=CC(=O)C56C)O)C(=O)O2)O)C)C
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3CC[C@@]4([C@@]3(CC[C@H]5[C@H]4C[C@H](C6=CC=CC(=O)[C@]56C)O)C(=O)O2)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
