3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 62 0 1 0 0 0 0 0999 V2000
1.2530 2.2886 1.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 -1.2440 0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9532 -2.1250 -1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0309 -3.8706 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4692 -0.0796 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 2.6773 -0.2761 N 0 0 1 0 0 0 0 0 0 0 0 0
0.1916 -1.7097 -0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5630 0.6225 -0.6727 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1189 1.6560 0.4163 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4034 -0.6122 -0.8026 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8189 -0.3550 -0.3759 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9581 0.4408 0.9399 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6533 0.9625 1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5647 1.5028 -1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8425 -0.1362 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6183 2.4515 -1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7157 -1.5850 -0.3183 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8395 1.5693 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0892 2.8687 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5741 -1.4555 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0237 -2.6906 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4954 -2.8304 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 0.3322 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0858 1.2939 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6940 -0.1019 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5900 -2.3012 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8978 3.5205 1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1803 -0.5209 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9022 -1.8237 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6886 1.2546 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 -0.9704 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2091 0.2120 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 -0.1160 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8679 1.6128 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 0.1441 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4751 0.9322 -2.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 2.0931 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 3.3971 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5277 2.0057 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6478 3.5270 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0297 3.4092 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 -3.6711 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 -2.5266 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 1.3553 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6774 2.1055 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 -0.1107 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9218 -0.2608 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4058 -3.3152 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 -3.0354 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7699 3.8524 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 4.3019 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0717 3.4456 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7145 -2.4750 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7681 1.4342 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3778 1.3829 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2219 1.9881 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 27 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 49 1 0 0 0 0
4 22 2 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 20 2 0 0 0 0
15 23 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
23 28 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5aR,8aS,13aS,15aR,15bS)-15a-hydroxy-5a,10-dimethoxy-4a,5,7,8,13a,15,15b,16-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
4.2 InChl
InChI=1S/C23H26N2O5/c1-28-14-3-4-17-16(9-14)21-6-7-24-12-13-5-8-30-22(27)11-18(26)25(17)20(21)19(22)15(13)10-23(21,24)29-2/h3-5,9,15,19-20,27H,6-8,10-12H2,1-2H3/t15-,19-,20-,21-,22+,23+/m0/s1
4.3 InChlKey
QIEQKBLPLRMNQL-GENMTNPCSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)N3[C@@H]4[C@]25CCN6[C@]5(C[C@@H]7[C@@H]4[C@@](CC3=O)(OCC=C7C6)O)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
7. 相关靶点
8. 相关疾病
