3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 0 0 0 0 0 0999 V2000
-3.6203 1.4715 1.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2548 -1.1106 0.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8007 -3.4971 -0.9857 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4760 -0.1415 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 3.3439 -0.3792 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 1.5421 -0.1710 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6012 3.6692 -0.9925 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5512 -1.1286 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1154 0.1617 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0666 -2.0558 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1203 -1.2089 -2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8749 1.0448 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7441 2.0604 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3851 1.8860 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2784 1.0323 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2429 3.1847 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 1.5008 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4358 -0.3721 1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 2.8076 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9937 3.6379 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4420 -2.4658 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6659 2.8213 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4427 -0.3281 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 -2.6153 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 1.0819 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3922 -1.2655 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 -3.5752 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6937 -0.7943 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4128 -3.4022 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8322 -3.0380 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2200 1.9007 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8863 -2.1314 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5029 -4.0906 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5209 -3.1147 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8515 3.1889 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5028 -0.6679 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7010 -1.6673 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1262 0.6191 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8571 0.8094 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9014 -2.4434 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5255 -2.9126 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1170 -1.6514 -2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4488 -1.1515 -3.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1152 0.7478 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7702 1.5112 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0678 2.9238 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5254 2.4130 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0633 3.8957 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8136 0.8156 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 -0.3446 2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 -0.8595 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9086 4.6620 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3118 4.3126 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4258 -2.7808 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4628 -2.5426 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 -0.9510 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 -3.3106 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 -4.6065 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5434 -0.1207 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9997 -4.0719 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4112 -4.4019 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8631 -2.4628 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2396 1.5704 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 -4.3159 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4987 -5.0394 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5126 -2.1291 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5747 3.8940 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 27 1 0 0 0 0
3 33 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
5 53 1 0 0 0 0
6 22 1 0 0 0 0
6 25 2 0 0 0 0
7 22 2 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 20 2 0 0 0 0
16 48 1 0 0 0 0
17 19 2 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
20 52 1 0 0 0 0
21 29 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 28 2 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 32 1 0 0 0 0
28 59 1 0 0 0 0
29 34 2 0 0 0 0
29 61 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 35 2 0 0 0 0
31 63 1 0 0 0 0
32 62 1 0 0 0 0
33 34 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(16E)-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene
4.2 InChl
InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+
4.3 InChlKey
HWXVIOGONBBTBY-ONEGZZNKSA-N
4.4 Canonical SMILES
C1CCN(C1)CCOC2=C3COCC=CCOCC4=CC(=CC=C4)C5=NC(=NC=C5)NC(=C3)C=C2
4.5 lsomeric SMILES
C1CCN(C1)CCOC2=C3COC/C=C/COCC4=CC(=CC=C4)C5=NC(=NC=C5)NC(=C3)C=C2
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
