3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
4.3893 2.4534 1.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 2.2648 -0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0802 0.0358 -0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4449 -0.6693 0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 -0.4161 -0.5631 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9394 -1.0475 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6840 1.3384 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6965 -0.1411 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2989 -1.9348 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5521 2.2710 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1137 -1.3862 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8862 0.9262 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2423 -3.0693 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2053 3.6266 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7371 -1.5620 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5096 0.7503 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 -0.4938 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4099 -0.5923 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2243 0.4640 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9608 -1.8437 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5986 0.2677 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3350 -2.0399 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1539 -0.9843 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6718 1.7821 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5145 -1.6272 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8699 -0.6378 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7536 1.1986 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2925 1.7865 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 -1.3273 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4011 -2.3656 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5017 2.4316 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0173 1.8040 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6828 -2.2550 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 1.9182 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4800 -3.6729 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7856 -3.7240 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1798 -2.6794 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0967 4.2573 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7398 4.1436 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2736 3.5152 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2980 -2.5353 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 1.5880 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 -2.6722 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2656 1.0727 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7676 -3.0144 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2244 -1.1367 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 3.3392 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 47 1 0 0 0 0
2 24 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 2 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 16 2 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(dipropylamino)phenyl]diazenyl]benzoic acid
4.2 InChl
InChI=1S/C19H23N3O2/c1-3-13-22(14-4-2)16-11-9-15(10-12-16)20-21-18-8-6-5-7-17(18)19(23)24/h5-12H,3-4,13-14H2,1-2H3,(H,23,24)
4.3 InChlKey
LIIDWKDFORMMDQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCC)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)O
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
