3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-2.0489 -2.8632 0.6083 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7730 1.7387 0.5106 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7702 -1.9886 -0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1162 0.1717 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 -1.2533 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1161 1.1520 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 -1.6803 -0.1332 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3184 -0.6065 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6676 0.7340 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0748 0.2856 -1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5409 0.5243 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0664 -0.8279 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0096 0.1824 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5521 1.4778 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3076 -0.4055 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 -1.7626 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 2.6477 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 0.0943 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8007 3.3659 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1914 -2.6504 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7021 -0.7806 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4864 -2.1324 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6897 4.5768 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4834 -1.9831 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8946 -1.3182 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3416 1.2526 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2327 2.1503 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 -1.9512 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 -0.4396 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3850 1.2850 -2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0742 0.1108 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2803 -0.1524 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6337 0.4497 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8088 1.5476 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3446 -2.8895 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 -2.6007 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9344 3.3594 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3500 2.3615 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8360 1.1414 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3089 2.6752 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 3.6887 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0237 -3.7032 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7179 -0.3991 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3371 -2.7953 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1946 5.3066 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 4.2832 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9210 5.0676 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 36 1 0 0 0 0
2 9 1 0 0 0 0
2 14 2 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,3-dimethyl-6-propyl-1,2,4,11-tetrahydroindolo[3,2-c]quinolin-1-ol
4.2 InChl
InChI=1S/C20H24N2O/c1-4-7-14-17-12-8-5-6-9-13(12)22-19(17)18-15(21-14)10-20(2,3)11-16(18)23/h5-6,8-9,16,22-23H,4,7,10-11H2,1-3H3
4.3 InChlKey
GAXQYQOOCOXVFU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NC2=C(C(CC(C2)(C)C)O)C3=C1C4=CC=CC=C4N3
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
