3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 74 0 1 0 0 0 0 0999 V2000
-1.9515 0.4406 0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1278 -1.7574 -1.8552 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 1.9987 -2.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2499 1.4539 -1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 5.0442 0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7543 2.3734 -0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0525 -2.1751 -0.4949 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1663 -3.7049 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1210 -4.4839 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2013 -1.5093 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3408 -4.1787 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7111 -4.5271 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 -4.3489 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1341 0.0261 0.2574 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6441 -2.8833 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1199 -2.7308 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5467 -1.2670 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5531 -0.4976 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8673 0.9821 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9115 1.8139 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3536 0.6278 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 1.7850 -1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 2.0651 -1.1615 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5715 0.6833 0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2760 3.4429 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9501 3.7289 0.2408 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7622 1.3225 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 2.7754 1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3890 1.6302 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2582 1.8700 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0906 -1.8425 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1517 -4.0098 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1265 -4.0189 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 -4.2834 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3040 -5.5569 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1548 -1.8358 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1658 -1.8590 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5510 -3.1252 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9759 -4.7606 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 -5.5735 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 -3.9164 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0574 0.3675 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 -4.7666 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7978 -4.9299 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 -2.3053 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4819 -2.4715 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2967 -3.2344 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7512 -3.2311 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8845 -0.7683 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5555 -1.2394 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2970 -0.9349 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 -0.5913 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1314 1.4103 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8411 1.0694 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1394 2.8526 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7545 1.4721 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5868 0.0760 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1104 1.6502 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7683 2.5040 -2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 0.8092 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 1.2793 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8468 -0.3226 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4192 4.2233 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1058 3.5608 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 3.7340 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9772 -2.0638 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5407 2.3565 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0442 0.7612 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6266 1.3619 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4698 2.8164 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2740 1.1038 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 1.2473 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0338 1.4620 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1555 5.6666 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 29 1 0 0 0 0
2 7 1 0 0 0 0
2 66 1 0 0 0 0
3 23 1 0 0 0 0
3 71 1 0 0 0 0
4 24 1 0 0 0 0
4 73 1 0 0 0 0
5 26 1 0 0 0 0
5 74 1 0 0 0 0
6 29 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 24 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 23 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 25 1 0 0 0 0
23 61 1 0 0 0 0
24 27 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 28 1 0 0 0 0
26 65 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 30 2 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
30 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z,5S,7S,20R,22R)-5,7,20-trihydroxy-22-[(2R)-2-hydroxypropyl]-1-oxacyclodocos-3-en-2-one
4.2 InChl
InChI=1S/C24H44O6/c1-19(25)16-23-18-21(27)13-11-9-7-5-3-2-4-6-8-10-12-20(26)17-22(28)14-15-24(29)30-23/h14-15,19-23,25-28H,2-13,16-18H2,1H3/b15-14-/t19-,20+,21-,22-,23-/m1/s1
4.3 InChlKey
CJPMQHIEMPGDOF-ZSEPEAAVSA-N
4.4 Canonical SMILES
C[C@H](C[C@@H]1C[C@@H](CCCCCCCCCCCC[C@@H](C[C@@H](/C=C\C(=O)O1)O)O)O)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
