3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-2.6773 2.3936 -2.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 -3.8388 -0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5106 -2.9413 -1.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0125 2.0254 1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 0.0422 -0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6855 -1.6030 0.5578 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 -0.1937 0.3298 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8842 0.3718 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0982 0.4741 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2021 -0.1036 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5544 -1.7956 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8035 1.9157 -1.0393 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7355 -0.4073 2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9139 -1.1120 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 1.8942 1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 -2.6580 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1841 2.5752 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 -2.2653 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9342 0.9436 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 -1.0653 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3262 0.9884 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0049 -0.0067 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1230 2.1948 -3.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 3.1847 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9779 -1.0129 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 0.0625 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3632 -0.0560 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0633 -2.4497 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4946 -2.2456 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7761 2.2329 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4233 -0.1519 3.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6670 2.3940 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3594 3.6474 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4401 1.7449 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7714 -1.8796 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7846 2.6750 -4.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0681 1.1326 -3.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 2.6592 -3.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7706 3.9174 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2398 3.6251 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7732 2.9372 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8448 -1.9808 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6453 -1.0280 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0537 -0.8087 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 19 2 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 20 2 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
17 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,13bS)-2,11,12-trimethoxy-2,6-dihydro-1H-indolo[7a,1-a]isoquinoline-8,9-dione
4.2 InChl
InChI=1S/C19H19NO5/c1-23-12-5-4-11-6-7-20-18(22)17(21)13-8-15(24-2)16(25-3)9-14(13)19(11,20)10-12/h4-6,8-9,12H,7,10H2,1-3H3/t12-,19-/m0/s1
4.3 InChlKey
BZCSJNXSCVEJAJ-BUXKBTBVSA-N
4.4 Canonical SMILES
CO[C@@H]1C[C@@]23C(=CCN2C(=O)C(=O)C4=CC(=C(C=C34)OC)OC)C=C1
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
