3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
-0.1544 -1.2020 -0.9213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 -0.9606 2.6253 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6604 -2.1552 2.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 -2.3555 0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3490 -0.5268 -1.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3591 -2.5573 -2.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0365 2.5651 0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7749 3.0221 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 3.9831 -0.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1993 -1.5498 0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7165 -0.5195 1.2521 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2146 -0.4109 0.6663 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6621 -2.6595 -0.4045 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6868 -1.5679 0.9911 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0389 -1.7777 -1.4931 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4719 -2.9407 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3261 0.3001 -0.7546 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9604 -0.6411 -1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3365 -0.1377 1.1196 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6460 -1.8576 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0302 0.8599 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3815 0.7843 1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1472 0.2371 1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 -2.4449 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6332 0.4211 -0.3137 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6653 1.0276 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2164 0.1961 -3.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1915 -1.2708 -2.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6556 -0.2157 1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0935 -1.8512 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3439 1.7657 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7280 2.3167 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7410 1.9918 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7555 3.0082 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9068 3.3562 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2802 3.7671 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 -3.5493 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7071 -2.4004 -2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7336 -3.3105 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1398 -3.7031 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5692 1.0873 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6096 1.5253 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 1.3499 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7900 1.7995 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3172 0.4368 2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1997 0.2241 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1350 -0.3279 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8504 1.2571 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1616 -3.4116 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 -2.7036 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6917 0.5887 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5121 0.3781 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 1.3284 -2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9146 -0.4292 -3.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 0.9989 -3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3105 0.6614 -2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8646 -1.7630 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7783 -0.5293 -3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8788 -2.0254 -3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3631 -1.7491 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0421 0.7846 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 -0.7088 2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4442 -0.7549 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4541 -3.1006 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5325 1.2565 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7314 3.3522 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7709 4.0038 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9537 4.6380 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7678 3.7279 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3562 3.8457 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 60 1 0 0 0 0
3 14 1 0 0 0 0
3 64 1 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 30 2 0 0 0 0
7 32 1 0 0 0 0
7 36 1 0 0 0 0
8 32 2 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 41 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 22 1 0 0 0 0
19 25 1 0 0 0 0
19 29 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 30 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 31 1 0 0 0 0
25 51 1 0 0 0 0
26 32 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
33 35 2 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(1S,2S,5S,6S,10S,11R,13S,14R,16S)-6-(furan-3-yl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate
4.2 InChl
InChI=1S/C27H34O9/c1-22(2)16(10-17(28)33-5)24(4)19(30)15-11-27(36-21(15)22)25(24,31)8-7-23(3)20(14-6-9-34-13-14)35-18(29)12-26(23,27)32/h6,9,13,15-16,20-21,31-32H,7-8,10-12H2,1-5H3/t15-,16+,20+,21-,23+,24-,25+,26+,27+/m1/s1
4.3 InChlKey
DRIQPOSLYIEZJT-DDBLWRNZSA-N
4.4 Canonical SMILES
CC1(C(C2(C(=O)C3C1OC4(C3)C2(CCC5(C4(CC(=O)OC5C6=COC=C6)O)C)O)C)CC(=O)OC)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3([C@@]4([C@H](C([C@H]5[C@@H](C4=O)C[C@]3([C@@]1(CC(=O)O[C@H]2C6=COC=C6)O)O5)(C)C)CC(=O)OC)C)O
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
