3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
5.5998 -0.4253 1.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8250 0.5870 -1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6349 -2.5335 -1.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1820 -0.0924 1.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 -1.6105 -0.3754 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6209 1.1339 -1.4237 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -0.5272 0.2597 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4612 -1.2381 0.9624 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7339 -2.4393 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 -2.8534 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6637 0.4104 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 -1.5521 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 -0.2246 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 0.9739 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3281 0.6910 1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7938 -0.2348 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4503 2.1191 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5495 0.9234 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9291 2.0979 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5751 1.4989 2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9876 0.8961 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6808 2.7810 1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6487 -0.0256 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1035 -0.0425 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9379 0.6524 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6081 -0.7540 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3148 0.6356 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9850 -0.7710 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8385 -0.0761 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 -0.0006 0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1260 -1.6167 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2767 -3.2386 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3364 -2.1430 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3032 -3.3343 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8721 -3.5219 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8915 1.9264 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5217 1.3103 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 0.3330 2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2716 -1.1762 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 3.0538 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4986 3.0103 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4422 1.0072 2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5251 1.7190 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6158 3.3143 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8456 3.3181 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1081 -0.8180 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5775 1.2001 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9567 -1.2993 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9699 1.1767 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3870 -1.3269 2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6184 0.4398 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 29 1 0 0 0 0
4 51 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS,7R)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-prop-2-enoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
4.2 InChl
InChI=1S/C23H22N2O4/c1-2-13-29-20-11-12-25-21(20)22(27)24-19-10-7-16(14-18(19)23(25)28)4-3-15-5-8-17(26)9-6-15/h2-10,14,20-21,26H,1,11-13H2,(H,24,27)/b4-3+/t20-,21+/m1/s1
4.3 InChlKey
NXOWDPQSGSJORW-IEOLRMJASA-N
4.4 Canonical SMILES
C=CCO[C@@H]1CCN2[C@@H]1C(=O)NC3=C(C2=O)C=C(C=C3)/C=C/C4=CC=C(C=C4)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
