3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
-4.9445 4.0515 0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 -1.2721 -0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2706 0.8519 1.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 2.8631 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8608 3.4122 1.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8719 2.0161 0.7340 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.5276 0.6337 -0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4065 -2.8342 0.1526 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 -1.1914 -0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6297 1.0995 0.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3796 2.2653 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1360 0.8142 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2137 3.4775 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6910 3.1125 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8776 -0.1488 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6429 1.7046 0.1624 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1851 1.3538 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4867 -0.3458 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1804 0.0396 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3993 -0.0795 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2751 2.3232 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4637 -1.4187 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2932 1.7134 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8206 -1.6403 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7803 -0.0426 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8155 1.9839 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3647 1.5564 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6802 3.7544 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3803 -2.5035 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8664 3.1136 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1770 -3.7819 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5835 -3.9026 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8326 1.9116 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 -2.2757 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6323 -4.9289 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1127 -5.1785 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0704 -6.1915 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3017 -6.3159 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2662 1.3872 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3212 2.5470 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6411 1.9717 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5260 0.4339 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2802 0.0235 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1007 4.2675 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8389 3.8825 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1028 2.8441 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2296 4.0028 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0033 -0.3184 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2956 -1.0411 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 0.4478 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2293 0.3003 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 0.0190 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9219 0.7756 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4333 0.9307 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8344 2.5953 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7594 1.3801 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5295 -0.8135 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9060 2.1930 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2970 0.5191 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7433 4.0704 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9437 4.3925 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3620 1.3021 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3236 1.7261 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9950 2.9697 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1577 1.1901 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 -3.0630 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7098 -4.8854 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1841 -5.3058 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7015 -7.0751 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7455 -7.2984 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 30 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 65 1 0 0 0 0
4 26 2 0 0 0 0
5 30 2 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 26 1 0 0 0 0
8 24 2 0 0 0 0
8 32 1 0 0 0 0
9 34 2 3 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 20 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
17 25 1 0 0 0 0
18 24 1 0 0 0 0
18 25 2 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
22 24 1 0 0 0 0
22 29 2 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
25 57 1 0 0 0 0
27 33 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 34 1 0 0 0 0
31 32 1 0 0 0 0
31 35 2 0 0 0 0
32 36 2 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 66 1 0 0 0 0
35 37 1 0 0 0 0
35 67 1 0 0 0 0
36 38 1 0 0 0 0
36 68 1 0 0 0 0
37 38 2 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
19-ethyl-19-hydroxy-10-[2-(1-methylpiperidin-3-yl)ethoxyiminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
4.2 InChl
InChI=1S/C29H32N4O5/c1-3-29(36)23-13-25-26-21(16-33(25)27(34)22(23)17-37-28(29)35)20(19-8-4-5-9-24(19)31-26)14-30-38-12-10-18-7-6-11-32(2)15-18/h4-5,8-9,13-14,18,36H,3,6-7,10-12,15-17H2,1-2H3
4.3 InChlKey
XQGJJVUDKQCQFI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)C=NOCCC6CCCN(C6)C)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
