3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
1.8798 -1.3046 -2.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0263 -0.1371 0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1271 0.4360 -0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9328 0.9259 -1.1851 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6051 -0.3639 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1795 -0.2878 -1.4865 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6000 1.0953 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9827 -1.1248 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9755 0.8958 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2176 -0.5076 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 -0.5243 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5484 0.1626 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3966 1.1636 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0080 2.3604 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8471 -2.5063 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8655 0.8889 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8031 2.0170 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3770 -1.3110 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6283 0.0552 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 3.4553 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0098 -3.2808 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2257 3.2885 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2572 -2.6941 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9354 0.0933 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6727 1.4141 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3519 -0.7344 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9842 -0.6217 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3910 -1.4551 2.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6861 -1.3981 1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3724 -1.3478 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0724 0.3687 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 0.6769 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5545 -0.4755 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5654 -1.5466 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8225 0.2100 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7746 -0.8528 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 1.3819 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1881 2.1835 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1144 1.1404 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 2.5040 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8833 -2.9807 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8790 1.9031 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3569 -0.8682 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4199 4.4516 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9382 -4.3573 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 -2.1686 -1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8605 4.1543 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1482 -3.3159 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4790 2.0875 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7443 1.1444 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3477 -0.7912 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9927 -0.5780 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1836 -2.0662 3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4781 -1.9660 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 46 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 37 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
4 50 1 0 0 0 0
5 6 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 17 2 0 0 0 0
10 18 2 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 25 2 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
19 24 1 0 0 0 0
19 26 2 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-carbazol-9-yl-3-[2-(1H-indol-3-yl)ethylamino]propan-2-ol
4.2 InChl
InChI=1S/C25H25N3O/c29-19(16-26-14-13-18-15-27-23-10-4-1-7-20(18)23)17-28-24-11-5-2-8-21(24)22-9-3-6-12-25(22)28/h1-12,15,19,26-27,29H,13-14,16-17H2
4.3 InChlKey
LJWMTSMUQJNHOC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCNCC(CN3C4=CC=CC=C4C5=CC=CC=C53)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
