3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
-3.4754 -0.2655 -0.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8894 0.8002 -1.6525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1986 0.8429 -1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9717 2.9449 1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3544 -2.3822 -0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7062 -0.2078 -0.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3195 2.2019 0.5759 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2423 2.3789 0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2013 2.3380 -0.9956 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0432 -1.3955 1.7537 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8867 -1.5845 -0.6041 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1793 -1.9624 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6901 -2.5417 -0.3712 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6390 -3.3567 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2694 -0.9305 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9599 -3.9412 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 -2.6420 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5614 2.0331 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2337 3.6301 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6891 4.0962 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0486 0.8092 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4198 2.9489 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1047 -2.4080 1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 1.7429 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1857 2.2267 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 -2.0671 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2222 2.7871 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 2.5668 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5789 3.1378 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5223 0.7713 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3231 -0.3702 -0.5707 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5468 2.0446 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3685 -1.0026 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8583 -1.7004 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3611 -2.7363 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3533 -2.0249 1.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1973 -2.7593 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9763 -4.0230 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 -1.5467 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0311 -1.9518 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8645 -2.1101 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5479 -3.5381 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7087 -3.4707 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1749 -4.1418 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4774 -0.8212 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2121 -1.2767 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0881 0.0300 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3825 -4.6482 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5217 -3.9271 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9898 -4.3888 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0915 -2.9337 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5794 4.3729 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8661 3.4046 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 5.0086 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0092 4.2804 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4970 2.8899 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0280 -2.5010 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 2.5915 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9085 4.0834 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6053 3.2621 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 0.4787 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9261 1.0261 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7870 -1.1806 2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2469 -0.3254 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 -0.0325 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 -0.8895 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9542 -1.8174 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3749 -2.1911 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 -3.4945 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5755 -4.8568 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1272 -3.9797 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -4.2468 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1942 -0.9322 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 21 2 0 0 0 0
3 24 2 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 26 2 0 0 0 0
6 31 1 0 0 0 0
6 73 1 0 0 0 0
7 32 2 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 27 2 0 0 0 0
10 26 1 0 0 0 0
10 33 1 0 0 0 0
10 63 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 23 2 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 22 2 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
22 56 1 0 0 0 0
23 26 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
25 28 2 0 0 0 0
27 29 1 0 0 0 0
28 58 1 0 0 0 0
29 32 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 34 1 0 0 0 0
31 64 1 0 0 0 0
33 36 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 35 2 0 0 0 0
34 67 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
36 37 2 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10R,11R,12E,17E,19E,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone
4.2 InChl
InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1
4.3 InChlKey
DAIKHDNSXMZDCU-FQTGFAPKSA-N
4.4 Canonical SMILES
CC1C=CC(=O)NCC=CC(=CC(CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)OC1C(C)C)O)C
4.5 lsomeric SMILES
C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)/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
