3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-1.0233 2.1043 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9147 0.7396 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1394 -1.9002 2.2058 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.8371 -2.9530 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3070 0.7606 -1.2210 N 0 3 0 0 0 0 0 0 0 0 0 0
4.7876 -1.0886 -0.6481 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 -0.3069 -2.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9120 -1.6455 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9262 -1.5602 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1117 1.7617 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0372 -2.8963 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1148 1.0049 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3213 2.5866 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0125 -2.8289 1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4682 2.0210 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0459 0.1484 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 -0.4740 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6360 -0.3481 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8130 3.7021 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9999 -2.2674 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2645 0.6384 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9867 3.1431 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 0.3407 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 -0.5280 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1780 3.9624 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1433 -0.7745 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4759 -2.5323 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0059 1.4744 1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8010 -3.5138 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9233 0.0587 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3602 1.1712 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9649 -0.4216 -2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 -0.0307 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2462 -2.3907 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9555 -2.0020 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8990 -1.2581 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6181 -0.7947 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3454 -3.6814 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0503 -3.1840 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0010 -3.7920 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6622 -2.0753 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1106 1.4002 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1205 -0.6964 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1862 4.3312 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 -2.2861 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9975 -2.2727 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0413 3.3843 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 1.1819 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1866 -1.3661 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6232 4.8225 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5965 -1.6270 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5649 2.3275 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5142 -3.5542 0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9428 -4.4105 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7921 -3.5493 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9814 -0.1555 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9913 1.7991 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 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
4 27 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 12 2 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
13 19 2 0 0 0 0
14 27 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
16 23 2 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 26 2 0 0 0 0
18 24 2 0 0 0 0
19 25 1 0 0 0 0
19 44 1 0 0 0 0
20 29 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 28 2 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 30 1 0 0 0 0
26 51 1 0 0 0 0
28 31 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 31 2 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
M CHG 2 3 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
6-[2-[(E,3Z)-3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoate
4.2 InChl
InChI=1S/C25H26N2O4/c1-2-26-19-11-5-7-13-21(19)30-23(26)15-10-16-24-27(18-9-3-4-17-25(28)29)20-12-6-8-14-22(20)31-24/h5-8,10-16H,2-4,9,17-18H2,1H3
4.3 InChlKey
WORLWSFCGZCFSW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCC(=O)[O-]
4.5 lsomeric SMILES
CCN\1C2=CC=CC=C2O/C1=C\C=C\C3=[N+](C4=CC=CC=C4O3)CCCCCC(=O)[O-]
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
