3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-2.7324 0.5734 1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0965 -1.8077 -0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4966 -0.4847 -1.8214 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4581 -1.9556 -0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 1.0654 0.6025 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8777 -1.1162 -0.0782 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3583 0.7978 1.4289 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4985 -0.3682 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 -0.1717 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 -1.2796 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0547 -1.6447 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2981 1.1197 2.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 1.2287 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3962 0.1209 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9663 0.8136 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0409 -2.5531 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2810 -2.7431 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7169 0.3173 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4152 0.5655 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 2.5024 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2729 1.5938 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4987 2.6924 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9139 -0.7346 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2663 1.6526 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5590 -0.8160 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2637 -0.9476 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6160 1.4397 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1147 0.1396 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0296 1.7029 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 -1.8085 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9352 1.9804 3.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2764 1.3431 3.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6724 0.2813 3.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3470 0.1658 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7053 1.8507 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6388 -3.4227 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 -3.7441 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5796 3.3718 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3051 1.7609 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9183 3.6930 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8939 2.6716 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6658 -1.9550 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2790 2.2861 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1657 -0.0260 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 -2.6241 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0592 -1.2515 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 23 1 0 0 0 0
2 45 1 0 0 0 0
3 25 1 0 0 0 0
3 46 1 0 0 0 0
4 25 2 0 0 0 0
5 9 1 0 0 0 0
5 13 2 0 0 0 0
6 10 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 23 1 0 0 0 0
19 24 2 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 26 2 0 0 0 0
24 27 1 0 0 0 0
24 41 1 0 0 0 0
26 28 1 0 0 0 0
26 42 1 0 0 0 0
27 28 2 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(1S)-1-[(2-hydroxyphenyl)methoxy]ethyl]phenazine-1-carboxylic acid
4.2 InChl
InChI=1S/C22H18N2O4/c1-13(28-12-14-6-2-3-11-19(14)25)15-7-4-9-17-20(15)23-18-10-5-8-16(22(26)27)21(18)24-17/h2-11,13,25H,12H2,1H3,(H,26,27)/t13-/m0/s1
4.3 InChlKey
XEIYPSVQTYMLFU-ZDUSSCGKSA-N
4.4 Canonical SMILES
C[C@@H](C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O)OCC4=CC=CC=C4O
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
