3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 0 0 0 0 0 0999 V2000
1.1767 -0.1091 1.5556 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1696 0.1083 1.5542 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9433 2.3525 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9425 -2.3526 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4780 -2.6569 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 2.6567 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1005 1.0282 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 -1.0280 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8769 -1.3775 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8790 1.3777 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7223 -0.1532 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 0.1528 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6391 0.9848 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6475 -0.9838 -1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4157 -1.4208 -1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4239 1.4216 -1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 3.3866 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 2.2411 1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9733 -3.3864 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9974 -2.2419 1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 -3.8578 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 -2.5745 1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5499 2.5736 1.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 3.8580 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 -0.2397 -2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 0.2409 -2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 -0.0006 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0522 2.8192 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -2.8183 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5190 -2.9355 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5202 2.9344 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9300 1.8705 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9411 -1.8691 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5391 -2.3391 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 2.3402 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9979 3.0119 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9072 4.3081 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7962 3.6921 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1177 1.9680 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2137 3.2420 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8556 1.6319 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9991 -3.0120 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9055 -4.3085 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8034 -3.6910 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1063 -1.9702 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2040 -3.2429 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8453 -1.6323 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0735 -4.1136 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 -4.7582 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3761 -3.6809 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5044 -2.1332 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 -3.6004 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7330 -2.1504 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4939 2.1320 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 3.5993 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 2.1497 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0802 4.1141 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0592 4.7582 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3768 3.6815 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2063 -0.2726 -3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2224 0.2743 -3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 27 2 0 0 0 0
2 12 1 0 0 0 0
2 27 2 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
3 28 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
4 29 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 30 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 31 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
13 25 2 0 0 0 0
13 32 1 0 0 0 0
14 26 2 0 0 0 0
14 33 1 0 0 0 0
15 25 1 0 0 0 0
15 34 1 0 0 0 0
16 26 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C25H34N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)26-15-27-25-22(18(5)6)13-10-14-23(25)19(7)8/h9-14,16-19H,1-8H3
4.3 InChlKey
XLDBGFGREOMWSL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N=C=NC2=C(C=CC=C2C(C)C)C(C)C
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
