3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 68 0 1 0 0 0 0 0999 V2000
1.6654 1.7283 -1.9291 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4035 2.4688 1.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 2.2214 1.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2886 -2.4451 -0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9978 -2.0136 0.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9973 -1.8715 0.9851 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 1.1499 -0.6824 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0255 -0.0128 -0.1757 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0441 2.3700 -0.7188 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3586 1.0554 -0.6711 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4996 0.4662 -0.5030 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7619 -0.4565 -0.5868 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4372 2.0067 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6297 -1.2996 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1775 -1.2944 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3050 -0.7275 -0.6704 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8863 -0.1759 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 1.6737 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9508 1.8266 -1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6112 -0.1943 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0596 0.2712 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4362 1.3390 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8280 -0.7045 -2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5631 -2.1413 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5455 -0.0724 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5107 0.3311 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9073 -1.6406 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7332 -2.5431 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 -1.5762 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4625 -0.6760 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4568 0.7204 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 0.2170 2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 3.3521 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 0.3024 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5261 -0.7985 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 2.2955 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1901 2.5270 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 -2.1710 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2879 -1.4653 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1810 -0.8856 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1549 -2.3326 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2422 0.7133 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4608 -1.0345 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 -0.3234 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7382 1.3204 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5319 2.8391 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0291 1.9882 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8019 -1.1996 -2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 -1.2320 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9740 0.3037 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7825 -2.8910 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5713 1.3743 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9134 -3.5694 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4953 -0.4813 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3835 -0.7888 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5161 0.5503 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3091 0.4289 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2755 1.7986 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9294 -0.2923 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1760 1.2808 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2418 -0.1345 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4163 -2.7864 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4512 2.9079 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 18 2 0 0 0 0
3 22 1 0 0 0 0
3 63 1 0 0 0 0
4 27 2 0 0 0 0
5 29 2 0 0 0 0
6 27 1 0 0 0 0
6 30 1 0 0 0 0
6 62 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 28 2 0 0 0 0
24 51 1 0 0 0 0
25 29 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
26 30 1 0 0 0 0
26 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4R,6R,7S,10R,11R)-17-hydroxy-1,7,11,15,15-pentamethyl-6-(5-oxo-1,2-dihydropyrrol-4-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
4.2 InChl
InChI=1S/C26H31NO5/c1-22(2)16(28)7-9-23(3)15-6-10-24(4)14(13-8-11-27-21(13)31)12-17-26(24,32-17)25(15,5)20(30)18(29)19(22)23/h7-9,14-15,17,29H,6,10-12H2,1-5H3,(H,27,31)/t14-,15+,17+,23+,24-,25-,26+/m0/s1
4.3 InChlKey
YEYOJXZXQUDNJO-OTCYVHTESA-N
4.4 Canonical SMILES
CC1(C(=O)C=CC2(C1=C(C(=O)C3(C2CCC4(C35C(O5)CC4C6=CCNC6=O)C)C)O)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C(C4=C(C(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=CCNC6=O)C)O)(C)C)C
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
