3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
1.0564 1.2973 -0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0931 -4.8219 2.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 3.5337 -1.3149 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5699 3.7923 1.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2971 -4.1604 -1.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5274 0.3493 -0.9145 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 -2.1468 -0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9090 -0.4773 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2819 -0.4899 -1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9663 -1.3066 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 -1.3203 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 1.1375 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7276 -2.9367 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 2.3263 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1431 2.3265 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0803 -4.0933 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8661 3.4707 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5597 3.4254 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4375 4.5786 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2049 4.5650 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 3.1027 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1188 1.7358 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2184 1.0242 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 -0.3354 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6353 -0.5715 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6359 -1.3848 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 -1.8570 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 -2.6703 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 -2.9063 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3701 -5.1866 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4118 0.1504 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 -1.1464 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6085 -1.1562 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7966 0.1423 -2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6386 -0.6358 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 -1.9169 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8411 -1.9617 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0996 -0.6548 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 1.5316 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 0.5198 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4395 -3.3716 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3341 -2.3244 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3635 -3.7588 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 -4.7719 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0669 5.4617 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1269 5.4148 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 -5.5609 2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4893 4.3945 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0146 1.4589 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3189 0.2367 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 -1.2206 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 -2.0348 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1894 -3.4388 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7323 -6.1171 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3775 -4.9936 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3379 -5.3459 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 47 1 0 0 0 0
3 17 1 0 0 0 0
3 48 1 0 0 0 0
4 21 2 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 3 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 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
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
4.2 InChl
InChI=1S/C23H26N2O5/c1-29-17-4-2-16(3-5-17)14-21-22(28)18-6-7-20(27)19(23(18)30-21)15-25-10-8-24(9-11-25)12-13-26/h2-7,14,26-27H,8-13,15H2,1H3
4.3 InChlKey
OPOQTGWNJJKNTF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=C2C(=O)C3=C(O2)C(=C(C=C3)O)CN4CCN(CC4)CCO
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
