3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
-0.6889 1.4823 1.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8302 3.7920 2.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 0.7329 0.7190 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0370 -1.3386 0.5402 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4328 2.4163 -0.9473 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4224 0.6584 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6883 1.2078 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 -0.7785 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5849 -0.4133 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 1.3732 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3063 -1.2483 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0436 -2.0330 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6895 -0.5166 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6615 0.6127 -0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1626 -1.9076 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 -2.4035 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 2.6730 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 3.5012 0.6970 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3012 -1.3577 2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2045 2.5585 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7555 -0.6374 2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0125 -2.3574 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5556 -1.6195 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4894 1.0586 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5384 -1.9596 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6455 -3.1357 -2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2610 2.7877 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1742 -2.4409 2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 2.9796 -2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1224 -0.7029 2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 -3.0832 -2.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2852 -2.5720 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1662 2.2421 -2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0026 -1.3535 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5998 -3.4676 -2.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6800 1.6901 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8443 2.6756 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6252 0.8850 -2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 0.6554 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7305 0.9279 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7395 2.2996 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9695 -1.4504 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0090 -0.8281 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7467 2.4396 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 3.2730 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 4.4573 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4567 -1.2600 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 3.1404 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 -0.1264 2.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0353 -2.0592 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4264 -1.7354 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3712 0.4945 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2375 -2.4618 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 -3.4421 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3214 1.9062 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0600 3.4581 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9852 -3.1885 2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 3.8957 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5033 -0.2372 3.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5066 -3.3497 -3.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9515 -3.4219 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8019 2.5882 -3.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0619 -1.3906 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8132 -4.0311 -3.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3942 3.2422 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 0.9719 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7925 2.9450 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7141 3.4443 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9801 3.1776 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7818 2.1512 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5048 1.5366 -3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7870 0.1799 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5452 0.3063 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 67 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 27 1 0 0 0 0
5 36 1 0 0 0 0
5 65 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 39 1 0 0 0 0
7 40 1 0 0 0 0
7 41 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 13 1 0 0 0 0
9 19 2 0 0 0 0
10 14 1 0 0 0 0
10 20 2 0 0 0 0
11 15 1 0 0 0 0
11 21 2 0 0 0 0
12 16 1 0 0 0 0
12 22 2 0 0 0 0
13 14 1 0 0 0 0
13 23 2 0 0 0 0
14 24 2 0 0 0 0
15 16 1 0 0 0 0
15 25 2 0 0 0 0
16 26 2 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 27 1 0 0 0 0
18 46 1 0 0 0 0
19 28 1 0 0 0 0
19 47 1 0 0 0 0
20 29 1 0 0 0 0
20 48 1 0 0 0 0
21 30 1 0 0 0 0
21 49 1 0 0 0 0
22 31 1 0 0 0 0
22 50 1 0 0 0 0
23 32 1 0 0 0 0
23 51 1 0 0 0 0
24 33 1 0 0 0 0
24 52 1 0 0 0 0
25 34 1 0 0 0 0
25 53 1 0 0 0 0
26 35 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 32 2 0 0 0 0
28 57 1 0 0 0 0
29 33 2 0 0 0 0
29 58 1 0 0 0 0
30 34 2 0 0 0 0
30 59 1 0 0 0 0
31 35 2 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 66 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[1,3-di(carbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol
4.2 InChl
InChI=1S/C33H35N3O2/c1-23(2)34-19-24(37)22-38-25(20-35-30-15-7-3-11-26(30)27-12-4-8-16-31(27)35)21-36-32-17-9-5-13-28(32)29-14-6-10-18-33(29)36/h3-18,23-25,34,37H,19-22H2,1-2H3
4.3 InChlKey
BLTONWSCODZCNA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NCC(COC(CN1C2=CC=CC=C2C3=CC=CC=C31)CN4C5=CC=CC=C5C6=CC=CC=C64)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
