3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 0 0 0 0 0 0999 V2000
5.8047 1.3078 0.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4158 -0.3285 0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7121 1.9379 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0588 -3.4923 -1.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2430 -4.6152 0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 3.0215 0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0916 1.8415 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0675 4.3024 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4082 4.1688 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 0.8420 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9651 2.8082 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5542 1.8338 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2159 2.9907 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 1.4342 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5674 -0.5625 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 0.7230 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 3.6938 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 3.0101 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4500 0.9223 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 0.7594 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3520 1.8990 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5379 1.7977 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3389 3.1631 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 -1.3609 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4161 -1.1262 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1751 -2.7230 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1440 -2.4882 1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 -3.2866 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0265 -0.0235 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1797 -1.5515 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2886 2.1463 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4663 -0.1449 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7699 -1.5458 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4443 -2.3835 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6293 1.4460 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9641 -3.1365 -2.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4559 -4.9670 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1959 -1.6507 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 -4.3833 -3.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9614 -6.2792 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2140 4.6793 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5856 4.9937 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 4.0243 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9720 5.1012 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8568 -0.1714 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 4.7598 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1203 3.8982 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5759 -0.1414 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1935 3.8334 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 -0.9243 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -0.5181 2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 -2.9146 2.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3697 -0.2725 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8437 -0.7224 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8907 -1.3633 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3689 -2.0926 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4226 3.2218 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6401 1.7497 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6513 0.6011 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1467 0.1095 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0770 -1.7999 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6195 -2.2822 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7563 -2.5829 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2671 -1.8471 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2936 -3.3369 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5102 0.3712 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2960 1.8219 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1067 1.5965 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 -2.4207 -3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 -2.6749 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2223 -4.1959 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 -5.0716 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9175 -1.4322 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3921 -2.6624 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3677 -0.9499 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 -4.1443 -3.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8291 -5.1133 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 -4.8661 -3.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 -6.1910 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2124 -7.0677 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8860 -6.5864 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 29 1 0 0 0 0
2 20 1 0 0 0 0
2 30 1 0 0 0 0
3 21 1 0 0 0 0
3 31 1 0 0 0 0
4 26 1 0 0 0 0
4 36 1 0 0 0 0
5 28 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 13 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 18 2 0 0 0 0
14 19 1 0 0 0 0
15 24 2 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
17 23 2 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
19 22 2 0 0 0 0
19 48 1 0 0 0 0
20 21 2 0 0 0 0
22 23 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 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 28 2 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
29 32 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 34 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 35 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 38 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
36 39 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 40 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
39 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-butoxy-12-(3,4-diethoxyphenyl)-2,3-diethoxy-5,6-dihydroindolo[2,1-a]isoquinoline
4.2 InChl
InChI=1S/C34H41NO5/c1-6-11-18-40-25-13-14-28-27(21-25)33(24-12-15-29(36-7-2)30(20-24)37-8-3)34-26-22-32(39-10-5)31(38-9-4)19-23(26)16-17-35(28)34/h12-15,19-22H,6-11,16-18H2,1-5H3
4.3 InChlKey
UZLGQCGZZNYUGC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC1=CC2=C(C=C1)N3CCC4=CC(=C(C=C4C3=C2C5=CC(=C(C=C5)OCC)OCC)OCC)OCC
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
