3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-3.1394 0.2837 0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5175 -2.1912 -0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8747 -1.5219 -0.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7338 0.4677 -2.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8722 2.6463 0.6304 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8428 -2.3002 -0.1459 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0720 1.5584 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2263 0.9053 1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3589 2.6401 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 1.6070 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3820 1.3274 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2587 -1.7552 -0.0621 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0873 -0.2705 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1611 -2.6325 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 3.5046 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 -0.2211 2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9258 2.1833 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 1.2400 2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1884 3.2553 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8258 -3.1860 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 -0.6004 3.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8706 0.1209 3.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5405 -2.8620 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2077 -1.2310 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 -0.2339 -1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1405 -1.9419 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9948 0.0522 -1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5003 -1.6556 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9274 -0.6586 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2526 1.4698 -3.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2888 -1.9010 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 3.3219 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0441 0.2492 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7895 -0.1712 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1778 -2.5274 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3988 -3.6840 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3154 4.3402 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3033 -0.7853 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9415 2.0693 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 1.8002 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8533 -2.3868 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6311 3.9135 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 -4.2333 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7873 -3.0583 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 -1.4661 3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6791 -0.1909 3.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5315 -2.9788 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2522 -3.5775 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6332 -3.1229 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8505 -2.7049 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3987 0.8128 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2263 -2.2037 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9863 -0.4352 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 2.2693 -2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8933 1.0376 -3.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 1.9259 -3.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 49 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 15 1 0 0 0 0
10 18 2 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 29 2 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
4.2 InChl
InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1
4.3 InChlKey
OGHNVEJMJSYVRP-KRWDZBQOSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
4.5 lsomeric SMILES
COC1=CC=CC=C1OCCNC[C@@H](COC2=CC=CC3=C2C4=CC=CC=C4N3)O
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
