3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
-3.9034 0.5474 -1.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4072 3.0169 -0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4364 -1.0507 -0.6317 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6304 -1.9696 -0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3357 -3.1360 0.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 0.9478 0.8850 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5407 1.5975 -0.3784 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8921 1.0420 -0.6562 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7123 0.8920 0.3650 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6240 0.7172 0.6700 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1787 0.4717 0.4305 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5735 0.4825 -1.0808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5434 1.4731 -1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6551 -0.4184 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8638 -0.3936 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 0.0641 0.7987 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4510 0.0125 -1.0445 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9950 -0.1599 -1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3331 -0.9124 -1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 1.8117 2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7663 0.1965 -0.4586 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7775 -0.5208 1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8492 -0.5836 -1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8947 1.8397 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7591 -1.4334 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2052 -0.9624 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2866 -1.5837 -0.2172 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9250 -1.9883 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4484 1.8614 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0915 1.9309 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 1.6122 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2114 -0.5415 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0901 1.1370 -2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0239 2.4328 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8477 -1.1289 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1328 -0.8542 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 -0.2809 2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2187 -1.3901 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3971 0.4905 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4162 0.8965 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8939 0.2186 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1812 -0.8773 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 -1.7774 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 -1.3180 -2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8291 1.3246 2.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2472 1.9849 2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7160 2.7938 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5137 0.9906 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1914 -1.4428 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 -0.0839 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 0.2331 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9074 -1.0460 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4713 2.6058 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9654 1.7820 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7880 2.1982 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0598 3.4114 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8308 -1.7097 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8546 -1.8598 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9077 -0.1256 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5315 -1.6956 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6657 -2.4859 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6472 -2.3756 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 7 1 0 0 0 0
2 56 1 0 0 0 0
3 21 1 0 0 0 0
3 28 1 0 0 0 0
4 27 1 0 0 0 0
4 62 1 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 21 1 0 0 0 0
16 25 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 27 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 28 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5R,7S,10S,11R,14R,15S,16S,20S,22S)-1,7-dihydroxy-10,14-dimethyl-19,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosan-18-one
4.2 InChl
InChI=1S/C23H34O5/c1-21-7-5-13(24)9-12(21)3-4-16-15(21)6-8-22(2)19-14-10-18(25)28-20(14)27-17(19)11-23(16,22)26/h12-17,19-20,24,26H,3-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,19-,20+,21+,22-,23+/m1/s1
4.3 InChlKey
PHLWRVWXUFAVPX-BNVWYPRKSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@H]2CC[C@]4([C@@]3(C[C@H]5[C@H]4[C@@H]6CC(=O)O[C@@H]6O5)O)C)O
4.5 lsomeric SMILES
-
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
