3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 58 0 1 0 0 0 0 0999 V2000
-2.3046 2.4578 1.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 3.4517 -1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 -2.0839 1.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4954 0.3258 1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0766 -2.6208 -0.3734 N 0 0 1 0 0 0 0 0 0 0 0 0
0.4481 1.2781 -1.4443 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -1.0076 -1.3242 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7836 0.5199 -1.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0760 -1.5043 -1.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4444 0.8510 -0.0635 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8259 0.2359 0.1571 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2278 -0.5667 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 -2.3379 -1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 -0.8024 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9055 -3.3497 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2168 2.2040 0.5748 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5842 -0.6576 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 -2.1409 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3875 0.4477 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 3.1707 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4128 2.6761 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 -1.6292 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3919 0.0240 2.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3406 1.5760 2.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6216 0.8391 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6935 -1.2465 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2837 -0.0323 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6513 -0.0781 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3887 0.8372 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3618 -1.8676 -2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7887 0.3179 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6233 0.9647 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1633 -1.1151 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4195 0.0767 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9132 -2.5908 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5484 -2.4504 -2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 -4.1982 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2596 -3.7721 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3103 2.1871 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1159 -2.2652 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7861 -2.8092 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7414 4.1809 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7097 3.2233 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 -2.5771 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 -0.5322 3.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2188 1.8811 3.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4571 1.8236 3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 1.8077 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7885 -2.8763 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5365 0.2782 0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7010 -1.1692 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6449 0.3639 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 21 2 0 0 0 0
3 26 1 0 0 0 0
3 49 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 9 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 19 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 16 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 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 1 0 0 0 0
14 22 2 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 25 2 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5aS,8aS,13aR,15aR,15bS)-10-hydroxy-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-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/C22H24N2O4/c1-27-16-8-14-13(7-15(16)25)22-3-4-23-10-11-2-5-28-17-9-19(26)24(14)21(22)20(17)12(11)6-18(22)23/h2,7-8,12,17-18,20-21,25H,3-6,9-10H2,1H3/t12-,17+,18-,20+,21+,22-/m0/s1
4.3 InChlKey
ABWRSFGMUNFXLV-WGOLWFOJSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)N3[C@H]4[C@@]25CCN6[C@H]5C[C@@H]7[C@@H]4[C@@H](CC3=O)OCC=C7C6)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
