3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 83 0 1 0 0 0 0 0999 V2000
1.2325 2.8753 0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1681 -0.4397 -1.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9715 -0.3830 0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1465 1.6301 -1.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4904 -2.9444 1.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 -0.1060 -1.2637 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5131 -3.5334 0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4468 -1.2089 -1.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3820 -5.2771 1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0554 3.2197 0.9381 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3873 4.9332 2.0781 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 1.9522 -0.7354 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4439 2.4284 -1.3701 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0843 3.2867 -0.1482 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9352 2.2618 -1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 0.5068 -0.2506 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9389 1.0554 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0306 0.1436 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2296 2.2274 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0766 4.7898 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9247 5.4593 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5377 4.4641 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2912 0.7143 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -1.1007 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0366 -1.2242 -0.2155 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4560 6.7742 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 -0.5334 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8486 -1.4382 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 6.4100 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7614 -2.2075 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7857 -3.0237 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6982 -2.1263 0.4837 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9165 -1.0722 1.2865 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1737 -0.8792 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3177 -2.7563 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6423 -2.1967 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7468 -3.1023 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2330 -1.6246 2.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7053 -1.4670 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2035 -4.3484 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9945 -2.5368 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0443 -1.1394 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5519 -4.6834 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4454 -3.7795 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1356 2.9177 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 1.4754 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2584 3.2036 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6832 0.4469 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3911 3.2653 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6841 1.5740 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 2.1202 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 5.2547 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 2.3681 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 -1.8001 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 -1.7747 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6779 7.4594 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9934 7.2291 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 6.9311 2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4472 6.7048 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2175 -1.6705 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0301 -2.8809 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2641 -3.7300 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3649 -3.6485 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6107 -0.2996 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0675 1.3440 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5805 -2.4730 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6056 -0.8544 3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9711 -1.9565 3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8437 -3.6855 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7128 -1.8512 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6479 -2.0455 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5694 -0.4374 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9230 -0.6599 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9139 -5.6487 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4947 -4.0426 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 -4.9502 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
3 33 1 0 0 0 0
4 23 1 0 0 0 0
4 65 1 0 0 0 0
5 32 1 0 0 0 0
5 69 1 0 0 0 0
6 34 2 0 0 0 0
7 35 2 0 0 0 0
8 39 2 0 0 0 0
9 40 1 0 0 0 0
9 76 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 53 1 0 0 0 0
11 22 2 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 45 1 0 0 0 0
14 20 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 24 2 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 54 1 0 0 0 0
25 30 1 0 0 0 0
25 55 1 0 0 0 0
26 29 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 2 0 0 0 0
27 34 1 0 0 0 0
28 35 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
32 39 1 0 0 0 0
33 38 1 0 0 0 0
33 64 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
36 41 1 0 0 0 0
37 40 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 42 1 0 0 0 0
40 43 2 0 0 0 0
41 44 2 0 0 0 0
41 70 1 0 0 0 0
42 71 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
43 44 1 0 0 0 0
43 74 1 0 0 0 0
44 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,16R,17R,19S)-16-[(2S,5S,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-3,10-dihydroxy-17-methylspiro[18-oxapentacyclo[15.2.1.02,15.04,13.06,11]icosa-2,4(13),6(11),7,9,14-hexaene-19,5'-3,6-dihydro-2H-pyrrolo[2,3-b]pyrrole]-5,12-dione
4.2 InChl
InChI=1S/C33H32N2O9/c1-14(36)32(41)9-7-22(42-15(32)2)43-29-19-11-18-25(26(38)17-5-4-6-21(37)24(17)27(18)39)28(40)23(19)20-13-31(29,3)44-33(20)12-16-8-10-34-30(16)35-33/h4-6,11-12,15,20,22,29,37,40-41H,7-10,13H2,1-3H3,(H,34,35)/t15-,20-,22-,29+,31+,32+,33-/m0/s1
4.3 InChlKey
LLWWEEXPLQUWSO-MJWMUUEPSA-N
4.4 Canonical SMILES
C[C@H]1[C@@](CC[C@@H](O1)O[C@@H]2C3=CC4=C(C(=C3[C@@H]5C[C@]2(O[C@@]56C=C7CCN=C7N6)C)O)C(=O)C8=C(C4=O)C(=CC=C8)O)(C(=O)C)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
