3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 0 0 0 0 0 0999 V2000
0.3387 1.8931 -1.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2042 -2.2444 3.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 -6.5134 -1.2948 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.6212 -5.1750 -3.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1413 -1.1581 1.6075 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3227 2.9199 -1.2531 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8411 0.6014 -2.1841 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5500 -5.3855 -1.7921 N 0 3 0 0 0 0 0 0 0 0 0 0
0.1649 0.2389 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4743 0.9338 2.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0429 0.9185 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 0.2998 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 0.0466 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0280 -1.2672 3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 1.7096 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 1.1320 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4915 -2.2093 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8322 2.2545 2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 0.8128 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5706 -0.4269 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5831 0.4190 4.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9571 2.3739 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5520 1.2330 -1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2287 2.2518 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6952 0.5001 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 1.4709 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7045 -0.3301 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0669 2.6566 4.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9430 1.7449 5.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5769 -2.0000 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7574 -3.4728 1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9276 -3.0522 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 -4.5250 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1334 3.7467 -2.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6493 2.8003 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8351 1.4533 -3.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0363 -0.1556 -1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1931 -4.3146 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2856 2.9110 -3.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2947 1.5018 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2768 2.8560 -2.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8305 0.5498 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9308 2.9675 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5066 0.2202 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 -1.0735 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4869 -0.2862 5.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7520 2.9526 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 1.9122 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3768 1.3365 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5594 -0.9255 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3481 3.6856 4.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1295 2.0771 6.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 -1.0545 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7189 -3.7360 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9845 -2.8524 -2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3083 -5.4958 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9030 4.5294 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1964 4.3126 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6475 2.9019 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2857 3.6250 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 1.4521 -3.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5480 1.0662 -4.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8168 -1.1953 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6781 -0.2361 -2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 3.5241 -4.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3033 2.5261 -3.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5995 2.0585 -3.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4525 1.4802 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7056 0.6185 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2771 1.3963 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2063 3.5120 -3.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3170 2.8756 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 3.2865 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7070 -0.0504 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2546 0.7175 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1964 1.5230 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 14 2 0 0 0 0
3 8 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 24 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 25 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 18 2 0 0 0 0
11 15 2 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
17 30 2 0 0 0 0
17 31 1 0 0 0 0
18 28 1 0 0 0 0
18 43 1 0 0 0 0
19 26 2 0 0 0 0
19 44 1 0 0 0 0
20 27 2 0 0 0 0
20 45 1 0 0 0 0
21 29 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 38 2 0 0 0 0
32 55 1 0 0 0 0
33 38 1 0 0 0 0
33 56 1 0 0 0 0
34 39 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
35 40 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
36 41 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
37 42 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
M CHG 2 3 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
3',6'-bis(diethylamino)-2-(4-nitrophenyl)spiro[isoindole-3,9'-xanthene]-1-one
4.2 InChl
InChI=1S/C34H34N4O4/c1-5-35(6-2)25-17-19-29-31(21-25)42-32-22-26(36(7-3)8-4)18-20-30(32)34(29)28-12-10-9-11-27(28)33(39)37(34)23-13-15-24(16-14-23)38(40)41/h9-22H,5-8H2,1-4H3
4.3 InChlKey
XZXFZILEZWXEND-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)N3C6=CC=C(C=C6)[N+](=O)[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
