3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-0.0009 1.6355 -1.3015 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.8359 -0.1043 -0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8364 -0.0971 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -2.5271 0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0184 6.4551 0.6482 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 -0.0179 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2139 -0.6466 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2154 -0.6450 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1655 -1.9187 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 -1.9171 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 2.6831 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4496 -0.0398 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4503 -0.0365 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0024 4.1599 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3711 -2.5499 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3752 -2.5466 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6407 -0.6922 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6423 -0.6871 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6009 -1.9498 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -1.9448 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 5.0476 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0136 -0.8350 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0154 -0.8257 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8844 2.4559 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8861 2.4547 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5357 0.9401 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 0.9435 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 4.3874 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8792 4.3869 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3650 -3.5360 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3705 -3.5327 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4833 -2.5214 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4874 -2.5150 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 4.8483 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8730 4.8326 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0384 7.0324 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 6.6742 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0854 -1.7693 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0864 -0.9988 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8713 -0.2187 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0885 -0.9894 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0888 -1.7599 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8720 -0.2079 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 21 1 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 17 2 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
13 27 1 0 0 0 0
14 21 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine
4.2 InChl
InChI=1S/C18H20N2O2S/c1-21-12-4-6-16-14(10-12)18(23-9-3-8-19)15-11-13(22-2)5-7-17(15)20-16/h4-7,10-11H,3,8-9,19H2,1-2H3
4.3 InChlKey
ZFOMCSNUEHMROO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)N=C3C=CC(=CC3=C2SCCCN)OC
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
