3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-5.1950 0.6918 -1.3864 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1655 0.7355 -1.3269 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2126 1.6580 -1.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9438 0.3398 -2.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9433 0.3890 -2.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1878 1.7118 -0.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5231 2.9970 3.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0034 -1.2156 -2.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4544 -0.7440 -0.4861 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4512 -0.7026 -0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0338 3.3643 2.1414 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 -0.0175 -2.3181 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9039 -3.1189 -0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4146 -1.8532 1.5029 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1690 -1.7868 1.6630 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1743 -3.1489 -0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3729 -2.9734 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3380 -3.0257 1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3871 -1.7795 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8675 -0.5397 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5577 -0.5272 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5844 -1.8610 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 -4.1969 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8369 -1.6750 2.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2833 -1.6380 3.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3010 -4.3508 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6709 1.2282 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6464 1.2550 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 0.8112 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 0.8294 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2372 1.2308 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2129 1.2398 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2459 2.0841 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2042 2.0932 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6794 2.0689 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 2.0956 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 0.8198 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0251 2.5042 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4755 2.4947 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 2.5127 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7643 -3.4297 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3022 -2.1419 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1805 -1.9216 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1682 -3.3088 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5131 -2.7591 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8037 -3.9211 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3507 -2.9643 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8254 -3.9262 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 -1.4825 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1131 -1.9014 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6544 0.2198 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0137 -0.1996 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 -0.3490 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2015 0.3293 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5357 -1.9620 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5682 -1.7058 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2051 -5.1608 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5171 -4.3249 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9415 -3.9398 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6050 -0.8996 3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2522 -2.6057 3.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9881 -1.3849 3.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7444 -2.5266 3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9037 -0.7737 3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 -1.5000 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2117 -4.4601 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7348 -5.2754 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2923 -4.2459 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4842 0.1557 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4820 0.1715 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6112 2.4019 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5619 2.4434 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5473 3.1381 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4824 3.1861 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7982 4.0233 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7119 3.8583 3.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 9 1 0 0 0 0
1 27 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 10 1 0 0 0 0
2 28 1 0 0 0 0
7 11 1 0 0 0 0
7 76 1 0 0 0 0
8 12 2 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 38 1 0 0 0 0
11 75 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
15 25 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 26 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 2 0 0 0 0
27 35 1 0 0 0 0
28 30 2 0 0 0 0
28 36 1 0 0 0 0
29 31 1 0 0 0 0
29 69 1 0 0 0 0
30 32 1 0 0 0 0
30 70 1 0 0 0 0
31 33 2 0 0 0 0
31 37 1 0 0 0 0
32 34 1 0 0 0 0
32 37 2 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
34 38 2 0 0 0 0
34 40 1 0 0 0 0
35 39 2 0 0 0 0
35 71 1 0 0 0 0
36 40 2 0 0 0 0
36 72 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3,6-bis[[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl]-10-nitrosoanthracen-9-yl]hydroxylamine
4.2 InChl
InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,29,33H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+
4.3 InChlKey
OMWCXCBGEFHCTN-FGYAAKKASA-N
4.4 Canonical SMILES
CC1CC(CN(C1)S(=O)(=O)C2=CC3=C(C=C2)C(=C4C=CC(=CC4=C3N=O)S(=O)(=O)N5CC(CC(C5)C)C)NO)C
4.5 lsomeric SMILES
C[C@@H]1C[C@@H](CN(C1)S(=O)(=O)C2=CC3=C(C=C2)C(=C4C=CC(=CC4=C3N=O)S(=O)(=O)N5C[C@@H](C[C@@H](C5)C)C)NO)C
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
