3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
-2.7351 2.2499 0.7044 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7687 3.5689 -1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2457 -5.7059 0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9918 0.9976 -0.4883 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1931 0.0111 0.6521 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6540 0.8232 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8848 1.4195 -1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0140 0.1186 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4500 0.2026 -2.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1313 -1.0500 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5197 -0.5907 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8563 1.9111 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8242 1.3410 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2622 -1.0235 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0331 1.0276 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1755 -0.6779 -1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6716 0.6181 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3320 0.0434 1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 0.6264 1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 -2.2354 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2830 2.2653 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6056 1.4848 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5748 -1.5000 -2.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5046 1.7137 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 1.7909 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1609 0.0074 2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8655 2.7259 -0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2133 3.1082 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3594 2.3364 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4137 0.5530 1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9922 -3.3127 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2242 -2.3170 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2399 -4.4804 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 -3.4847 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9797 -4.5664 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7818 1.7872 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0120 0.2040 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3241 1.9907 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6796 2.0886 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8098 0.8482 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1923 -0.2543 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8842 0.5454 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6279 -0.4717 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9253 -1.7155 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2100 -1.6433 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7685 -1.4750 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4380 0.0077 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 2.0548 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1736 2.9104 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2242 1.2298 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5051 0.3619 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2601 -0.9765 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 0.6304 2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7893 2.5749 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1221 1.1983 -2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0946 -0.9084 -3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2451 -2.3058 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7009 -1.9500 -2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7480 2.3209 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0972 -0.8969 2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 4.0738 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4333 3.2441 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2837 0.0555 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 -3.2605 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8148 -1.4824 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6468 -5.3160 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5093 -3.5453 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8293 4.3794 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 -6.3488 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 24 1 0 0 0 0
2 27 1 0 0 0 0
2 68 1 0 0 0 0
3 35 1 0 0 0 0
3 69 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 11 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 16 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 31 2 0 0 0 0
20 32 1 0 0 0 0
21 28 2 0 0 0 0
21 54 1 0 0 0 0
22 27 2 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 29 1 0 0 0 0
25 59 1 0 0 0 0
26 30 2 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
31 33 1 0 0 0 0
31 64 1 0 0 0 0
32 34 2 0 0 0 0
32 65 1 0 0 0 0
33 35 2 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
4.2 InChl
InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
4.3 InChlKey
UCJGJABZCDBEDK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)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
