3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
6.7220 2.9221 1.6682 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 -2.1091 -1.2953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4765 -1.9241 -0.9122 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.8204 -0.2269 -1.0505 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7136 -2.2722 -0.1072 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7148 -1.1680 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 -2.7386 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6341 -0.9056 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 -2.9774 2.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0463 -1.3834 -2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 -1.7039 2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8617 -0.1404 -2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3781 0.2327 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 0.6401 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 -1.0292 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6894 -0.8497 -1.0878 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4418 0.9725 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3398 1.7545 -1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9436 2.0806 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3998 2.4636 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6772 0.0750 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0727 2.8628 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6156 1.4339 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6223 -0.4577 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5272 2.2864 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5338 0.3947 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4862 1.7669 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 -3.1193 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 -1.9891 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1209 -3.6614 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6312 -3.3611 3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3727 -3.7567 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5313 -2.1794 -2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 -1.2090 -2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3255 -1.0795 2.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7242 -1.9834 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2659 0.7619 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4248 -0.0193 -3.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9732 -0.0571 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7352 -1.4827 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 -0.4254 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8655 0.6785 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 2.0624 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7951 3.3275 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0512 2.8302 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0148 3.9177 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0288 2.4563 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6780 -2.6979 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 1.8476 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 -1.5199 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4763 3.3532 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2729 -0.0256 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 16 1 0 0 0 0
2 48 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
6 8 2 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-(4-bromophenyl)-2-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanol
4.2 InChl
InChI=1S/C23H25BrN2O/c1-15-5-10-20-19(13-15)18-3-2-4-21-23(18)26(20)12-11-25(21)14-22(27)16-6-8-17(24)9-7-16/h5-10,13,21-22,27H,2-4,11-12,14H2,1H3/t21-,22-/m0/s1
4.3 InChlKey
ZMUNWOYASSHYBX-VXKWHMMOSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)N3CCN([C@@H]4C3=C2CCC4)C[C@@H](C5=CC=C(C=C5)Br)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
