3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 73 0 1 0 0 0 0 0999 V2000
2.3719 2.0541 -2.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6698 -3.0803 -1.8881 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2627 -1.1261 1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9985 2.6917 0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8264 0.5950 0.6816 N 0 3 0 0 0 0 0 0 0 0 0 0
4.3364 -0.4164 1.1314 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6151 0.8957 0.5439 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 -1.4936 -0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5838 0.5445 1.2027 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6293 0.2352 2.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 -0.0156 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 -0.9678 3.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6719 -0.6762 2.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1165 0.0777 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 -0.3857 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3394 0.7468 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0148 1.2684 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 -0.1418 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 1.3663 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7298 0.6316 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3261 -0.1018 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5918 -1.0129 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9125 -0.4642 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 0.7253 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9900 -2.1662 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5380 1.0880 -1.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6917 -0.4067 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6420 -2.3412 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0296 1.5292 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1235 -0.8715 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9057 0.7914 -1.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4719 0.0546 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2173 1.1042 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2657 -0.0778 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6660 3.4442 -2.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2948 -4.1539 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2999 -2.5412 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2875 2.5973 2.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9593 1.5706 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6597 0.0625 3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2590 1.1040 3.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1257 -1.8546 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 -1.1994 4.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 -1.6137 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1075 -0.0122 3.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1337 1.7273 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4836 -0.9463 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3145 1.6771 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1165 1.6610 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1080 -3.2100 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1822 -1.7880 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5315 1.1401 -2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5376 -0.1609 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1197 1.7022 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2000 -0.3884 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 3.6149 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8237 3.9795 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8267 3.8312 -3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5382 -4.7974 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8664 -4.7455 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9800 -3.7766 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8876 -2.8139 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2865 -2.9465 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7765 -2.9728 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5620 1.9486 2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3021 2.2173 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2186 3.5986 2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 35 1 0 0 0 0
2 25 1 0 0 0 0
2 36 1 0 0 0 0
3 27 1 0 0 0 0
3 37 1 0 0 0 0
4 29 1 0 0 0 0
4 38 1 0 0 0 0
5 9 1 0 0 0 0
5 11 2 0 0 0 0
5 17 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 15 2 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 46 1 0 0 0 0
18 22 2 0 0 0 0
20 21 2 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 30 1 0 0 0 0
24 29 1 0 0 0 0
25 28 2 0 0 0 0
26 31 2 0 0 0 0
26 49 1 0 0 0 0
27 32 2 0 0 0 0
28 50 1 0 0 0 0
29 33 2 0 0 0 0
30 34 2 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
33 34 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
M CHG 1 5 1
4. 国际命名与标识
4.1 IUPAC Name
4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium
4.2 InChl
InChI=1S/C30H28N4O4/c1-35-20-12-6-9-17-25-23(38-4)15-34-18(28(25)32-26(17)20)10-7-11-19(34)29-30-24(22(37-3)14-31-29)16-8-5-13-21(36-2)27(16)33-30/h5-6,8-9,12-15,19H,7,10-11H2,1-4H3,(H,31,33)/p+1
4.3 InChlKey
ZHIAAGUQJJWYBK-UHFFFAOYSA-O
4.4 Canonical SMILES
COC1=CC=CC2=C1NC3=C2C(=CN=C3C4CCCC5=[N+]4C=C(C6=C5NC7=C6C=CC=C7OC)OC)OC
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 |
| 苦树皮 |
Indian Quassiawood Bark |
Picrasma quassioides [Syn. Picrasma ailanthoides] |
7. 相关靶点
8. 相关疾病
