3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-0.9643 -3.2842 1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 -0.8175 0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6532 0.7618 0.8246 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3561 -0.2617 1.2973 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3480 3.5730 -0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6106 -0.0675 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 -1.0581 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8020 -0.1991 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 -1.0560 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6587 1.2675 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -0.6757 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7001 -0.2979 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8744 -0.3599 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1301 0.3101 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5623 2.0242 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9103 -2.3016 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9272 1.7506 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0621 -0.7940 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 2.8123 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1889 -1.5985 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6130 -1.5756 -2.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 -0.8200 -2.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1805 -2.5654 1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 -1.7099 -3.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4183 -1.3386 -3.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2015 -1.3267 1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1829 0.8028 2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1122 4.3460 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2144 4.4597 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5722 -0.0502 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6064 0.8196 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 1.0806 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9378 1.3927 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 2.7165 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3799 2.7083 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6208 0.8429 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2108 -1.5386 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5695 -1.3157 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2747 2.1317 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3664 3.4858 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1775 -1.8047 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 -1.8668 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1505 -0.5365 -2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 -3.5364 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 -2.1102 -4.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9357 -1.4524 -4.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1245 -2.9927 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1957 -0.9400 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7704 -1.7802 2.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3521 -2.1153 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8040 1.7232 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5274 0.5061 3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1519 1.0836 2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4928 5.0877 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 4.8681 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5561 3.6823 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5485 3.9045 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5564 5.1436 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0397 5.0715 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 47 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
3 36 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 19 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 2 0 0 0 0
7 16 2 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 21 2 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 22 2 0 0 0 0
12 30 1 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 23 1 0 0 0 0
17 35 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
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(dimethylamino)ethyl]-4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-1H-indol-5-ol
4.2 InChl
InChI=1S/C24H30N4O/c1-26(2)13-11-17-15-25-20-9-10-22(29)24(23(17)20)28-16-18(12-14-27(3)4)19-7-5-6-8-21(19)28/h5-10,15-16,25,29H,11-14H2,1-4H3
4.3 InChlKey
CMWJUTZFSDKTAV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCC1=CNC2=C1C(=C(C=C2)O)N3C=C(C4=CC=CC=C43)CCN(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 芦竹根 |
Giantreed Rhizome |
Arundo donax |
7. 相关靶点
8. 相关疾病
