3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
5.1497 1.4809 -1.0027 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3286 3.6853 -1.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5505 4.1236 1.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 2.8440 -1.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5039 1.2333 -0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 -2.0799 -0.3365 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9452 -3.0298 1.5551 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 -1.9563 0.5278 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3229 -2.9747 -1.7864 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9698 0.7646 -2.5434 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7639 -1.0833 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2654 -3.2079 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 0.2609 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3262 -1.8560 2.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1335 -3.0464 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2779 -1.0259 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6368 -1.6584 -1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4932 -4.3714 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4496 -4.3349 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5436 1.3401 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8210 0.4808 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0447 0.5160 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6124 -1.4131 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8268 0.1321 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 2.6394 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 -0.6422 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 0.9032 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6021 2.8593 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7673 1.7800 1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 3.3751 -2.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 4.2616 2.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8308 -2.1515 3.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -1.2658 2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5109 -3.8645 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4781 -1.1963 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 -5.2827 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1730 -5.2022 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4577 1.1129 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9562 -0.3473 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9751 -2.3141 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7909 0.4481 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5291 -0.9660 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 1.7977 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8618 1.8753 2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7521 0.2042 -2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4791 1.3051 -3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0999 4.3238 -3.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1390 2.9130 -3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 2.7749 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6100 5.3313 3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8430 3.7768 3.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6498 3.9182 3.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 10 1 0 0 0 0
1 22 1 0 0 0 0
2 25 1 0 0 0 0
2 30 1 0 0 0 0
3 28 1 0 0 0 0
3 31 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 15 2 0 0 0 0
9 12 2 0 0 0 0
9 17 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 18 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
21 29 2 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
24 27 2 0 0 0 0
24 41 1 0 0 0 0
25 28 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 29 1 0 0 0 0
29 44 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide
4.2 InChl
InChI=1S/C21H21N5O4S/c1-29-18-8-5-15(11-19(18)30-2)17-13-24-21-10-9-20(25-26(17)21)23-12-14-3-6-16(7-4-14)31(22,27)28/h3-11,13H,12H2,1-2H3,(H,23,25)(H2,22,27,28)
4.3 InChlKey
UPFVAHVWLNBVSG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CN=C3N2N=C(C=C3)NCC4=CC=C(C=C4)S(=O)(=O)N)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
