3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 66 0 1 0 0 0 0 0999 V2000
-3.0352 4.2040 -3.2940 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3649 3.1442 1.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4400 -1.0744 2.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 0.5635 -1.0503 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8640 -1.4008 -1.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7032 -6.5799 -2.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4420 0.4622 -2.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1136 -0.4439 0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2392 1.1274 2.1686 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 2.0741 -1.7205 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0532 1.2211 1.7250 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6815 0.9650 0.3551 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7024 -0.1660 2.2710 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0978 -1.1548 1.1779 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2514 1.9788 1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8001 1.9147 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7852 -0.1285 2.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7292 1.1382 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 -2.4473 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5314 2.5306 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6348 1.5052 2.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9637 2.2168 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6831 -3.5476 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3825 3.4532 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8435 3.1482 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3857 1.2617 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5546 3.7616 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7902 -3.7180 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5829 -4.3963 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7435 -0.0405 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7231 2.3486 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7970 -4.7371 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5897 -5.4156 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6967 -5.5861 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4337 -0.2134 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4221 2.1459 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7638 0.8504 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5016 -0.9651 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7379 1.7153 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 -0.3439 3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2288 -1.3819 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1921 -0.8360 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6876 -2.2963 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0777 -2.7816 2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9283 2.3870 -2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1040 0.9359 3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 2.5647 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1957 1.7460 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7628 3.4014 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2627 4.4811 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 -3.0660 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 -4.2717 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5024 -0.8923 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 3.3608 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6624 -4.8652 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2740 -6.0696 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6835 2.9811 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 -7.0685 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0114 -1.4572 -3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5534 -1.2724 -2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 35 1 0 0 0 0
5 38 1 0 0 0 0
6 34 1 0 0 0 0
6 58 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 42 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 2 0 0 0 0
22 48 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 27 2 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 50 1 0 0 0 0
28 32 1 0 0 0 0
28 51 1 0 0 0 0
29 33 2 0 0 0 0
29 52 1 0 0 0 0
30 35 1 0 0 0 0
30 53 1 0 0 0 0
31 36 2 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
32 55 1 0 0 0 0
33 34 1 0 0 0 0
33 56 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 57 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
4.2 InChl
InChI=1S/C28H22ClN3O6/c29-18-3-1-2-17-24(18)30-27(36)28(17)23-22(19(31-28)10-14-4-7-16(33)8-5-14)25(34)32(26(23)35)12-15-6-9-20-21(11-15)38-13-37-20/h1-9,11,19,22-23,31,33H,10,12-13H2,(H,30,36)/t19-,22-,23+,28+/m1/s1
4.3 InChlKey
USLUCCCHZMUGNA-LBLLCNBYSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C=C(C=C2)CN3C(=O)[C@@H]4[C@H](N[C@]5([C@@H]4C3=O)C6=C(C(=CC=C6)Cl)NC5=O)CC7=CC=C(C=C7)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
