3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
1.6641 -0.8850 -1.2837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7793 -0.1401 2.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3501 2.3966 -0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 2.7472 0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9857 2.3750 -1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9779 -1.5407 2.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4693 -3.0814 -1.2886 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6191 2.5538 1.0878 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5965 0.0698 0.9550 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4888 1.4909 0.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7983 0.0290 -1.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0606 -0.3071 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 1.4670 -1.0012 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7982 -0.3837 -0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0759 -0.8859 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 1.9387 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0104 -1.5178 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7518 1.6988 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3696 -1.7815 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1463 1.8157 -0.4927 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7285 0.4995 0.0960 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1560 -1.1021 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 -0.6677 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4399 -2.0393 -0.3116 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9295 -2.2996 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0929 0.7099 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2176 -3.1600 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9347 2.2107 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2970 -0.0191 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1316 -1.2495 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5289 0.4488 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 1.7676 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6421 0.3171 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5190 2.5037 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 0.7499 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5906 -2.5507 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 -2.0356 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8788 -1.8274 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 0.2079 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 3.2779 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2071 -0.4850 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 -0.7095 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7065 -2.0848 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 1.0483 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0240 1.4595 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4496 -0.2210 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4809 3.0223 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0335 -3.1635 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2946 -3.0426 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 -4.1405 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 20 1 0 0 0 0
5 47 1 0 0 0 0
6 22 2 0 0 0 0
7 25 2 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
17 22 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
21 26 1 0 0 0 0
21 39 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
24 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,7S,8S,10R,15R,17R)-2,7-dihydroxy-8,10,17-trimethyl-6,14,18-trioxa-5-azapentacyclo[10.5.2.14,7.03,15.015,19]icosa-4,12(19)-diene-11,13-dione
4.2 InChl
InChI=1S/C19H23NO7/c1-7-4-9(3)19(24)6-10(20-27-19)12-14(22)15-8(2)5-18(12)16(25-15)11(13(7)21)17(23)26-18/h7-9,12,14-15,22,24H,4-6H2,1-3H3/t7-,8-,9+,12-,14?,15?,18-,19+/m1/s1
4.3 InChlKey
JKMXMRTVIHXWDO-QXUZSJENSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@@H]([C@@]2(CC(=NO2)[C@@H]3C(C4[C@@H](C[C@]35C(=C(C1=O)C(=O)O5)O4)C)O)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
