3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
2.1011 -0.2469 -0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3935 0.9914 0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9833 -0.1783 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0103 0.4217 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0223 -1.0047 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3068 0.8679 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 1.3555 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1066 -1.8713 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 -0.2415 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 -1.5052 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3386 -1.3820 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8753 -0.0350 -1.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4851 -0.1689 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6545 2.2204 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7034 2.7193 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7731 -3.2828 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6210 3.1416 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9590 -0.8871 -1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 -0.9143 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0187 1.6417 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8781 0.7981 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 -2.2886 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 -2.3615 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8348 -0.0399 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3920 -0.8539 -2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3210 0.9074 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0267 -0.9909 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6289 -0.2627 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9638 0.7682 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6781 2.5644 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 3.4743 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1608 -3.2897 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 -3.8085 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 -3.8704 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8495 4.2038 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -1.9539 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 -0.7904 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 -0.4042 -2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0051 -1.9819 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9437 -0.4501 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3289 -0.8190 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 14 2 0 0 0 0
7 15 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10,10,12-trimethyl-3-propan-2-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene
4.2 InChl
InChI=1S/C17H22N2/c1-11(2)19-10-13-12(3)9-17(4,5)18-14-7-6-8-15(19)16(13)14/h6-11,18H,1-5H3
4.3 InChlKey
WPVNOZYIBFYENB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(NC2=C3C1=CN(C3=CC=C2)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
