3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
1.9611 -1.7917 1.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2911 -4.2131 -0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2525 0.9122 -1.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4396 1.1020 -0.7668 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 2.5065 0.4989 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9615 -0.7208 -0.3278 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 -2.0441 0.9758 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0519 1.7083 1.4549 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4402 1.8607 -1.4504 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5177 2.5286 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 2.8524 -2.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1600 2.2091 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0252 3.4646 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3099 2.8256 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1886 -0.1745 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1751 4.0809 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 3.7615 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8037 -1.9405 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 -2.5248 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2208 -0.8244 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7318 1.5996 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 -2.5904 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3807 -1.8727 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3203 -3.7406 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 -2.4366 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1948 1.4978 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0553 -3.6523 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0498 -4.3042 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 1.1159 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4298 1.0301 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7331 1.7809 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8680 1.3338 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3874 0.6254 -1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2923 -2.1063 2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0548 -3.8587 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8547 1.1929 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2572 1.5888 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7814 3.5420 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 3.4524 -2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7193 2.3239 -3.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8266 1.4772 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0802 3.7244 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5706 4.8088 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 4.2495 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 3.0388 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2120 -0.3962 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7231 -3.5694 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4977 -0.9247 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1680 -4.2626 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0719 -5.2515 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6915 0.8889 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1261 2.0511 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9202 1.2868 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9510 -0.1435 -2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6570 1.4908 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3033 0.2036 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 -1.5195 2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5339 -3.1691 2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4662 -1.8428 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0147 -4.3798 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 -2.7804 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 -4.1676 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 34 1 0 0 0 0
2 27 1 0 0 0 0
2 35 1 0 0 0 0
3 21 2 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
5 45 1 0 0 0 0
6 15 2 0 0 0 0
6 18 1 0 0 0 0
7 20 2 0 0 0 0
7 22 1 0 0 0 0
8 31 1 0 0 0 0
8 32 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
13 16 2 0 0 0 0
13 42 1 0 0 0 0
14 17 2 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 28 2 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
26 29 1 0 0 0 0
26 31 2 0 0 0 0
27 28 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[(1S)-1-[[6-(3,4-dimethoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
4.2 InChl
InChI=1S/C27H27N5O3/c1-17-10-21(14-28-13-17)27(33)31-22-7-5-6-19(11-22)18(2)30-26-16-29-15-23(32-26)20-8-9-24(34-3)25(12-20)35-4/h5-16,18H,1-4H3,(H,30,32)(H,31,33)/t18-/m0/s1
4.3 InChlKey
JHJNPOSPVGRIAN-SFHVURJKSA-N
4.4 Canonical SMILES
CC1=CC(=CN=C1)C(=O)NC2=CC=CC(=C2)C(C)NC3=NC(=CN=C3)C4=CC(=C(C=C4)OC)OC
4.5 lsomeric SMILES
CC1=CC(=CN=C1)C(=O)NC2=CC=CC(=C2)[C@H](C)NC3=NC(=CN=C3)C4=CC(=C(C=C4)OC)OC
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
