3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-1.2873 0.7938 -0.1919 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6522 -1.4814 -0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5769 2.6065 1.6091 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0331 -0.7246 -0.9568 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9164 2.5437 -1.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8581 -2.3299 1.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1371 -2.4238 -1.5680 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8577 -1.0932 0.1860 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.6394 -1.1988 -0.6723 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2784 0.2376 -1.0770 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6000 0.9751 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1461 0.3304 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6570 -2.0174 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5611 -1.8134 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3863 1.3993 0.8466 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3945 0.9095 -0.2676 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2926 2.4512 0.4668 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1872 -2.3737 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8612 -0.5888 -0.1321 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3439 -2.4482 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6892 1.9576 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1860 1.9330 2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9677 1.1552 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 3.8481 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 -1.6011 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2705 -1.0468 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9438 -1.7527 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 0.2782 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2714 0.7858 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4861 2.0553 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6278 0.7490 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2194 0.5073 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 0.5256 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2831 -2.6265 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6057 -1.1757 2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3028 1.5205 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7008 -2.9984 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0510 -3.4178 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 -2.5469 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8482 2.7564 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8052 1.1628 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 2.2964 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0651 0.5989 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7537 0.8396 -2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 2.2124 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2413 4.3309 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0403 4.5102 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6207 3.8366 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4235 -1.1068 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 -0.3861 1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 3.3343 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3969 -1.6167 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1221 -2.5982 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 51 1 0 0 0 0
4 19 1 0 0 0 0
4 52 1 0 0 0 0
5 21 2 0 0 0 0
6 26 1 0 0 0 0
6 53 1 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
18 37 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,6S,7R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
4.2 InChl
InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)25-8-12-4-6-19-7-5-13(14(12)19)26-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11+,13-,14-,17+,18+/m1/s1
4.3 InChlKey
KFGFNKWTWZSZML-LAKVEGIVSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]1(C)O)(CO)O)C
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
