3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
-5.1154 3.9634 0.9082 O 0 5 0 0 0 0 0 0 0 0 0 0
5.1156 3.9638 -0.9074 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.6709 -1.7696 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6713 -1.7689 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7570 -4.3200 -0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7578 -4.3188 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7449 3.1033 0.0357 N 0 3 0 0 0 0 0 0 0 0 0 0
5.7445 3.1038 -0.0343 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.8077 0.8141 -0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 0.8145 0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6981 -0.4838 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 -0.4836 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 0.7297 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3961 0.7299 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0047 1.8202 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0043 1.8208 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5076 2.0590 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5073 2.0594 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -1.7569 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 -1.7566 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6978 -3.0299 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6984 -3.0297 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6969 1.9368 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6963 1.9369 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7985 3.7535 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1531 2.8703 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1531 2.8710 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7967 3.7543 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3958 -4.2434 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 -4.2430 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6960 -5.4503 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6972 -5.4501 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2717 1.2545 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3653 1.2651 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 1.2549 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 1.2658 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 2.6294 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2112 2.6391 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2374 2.6300 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2115 2.6393 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3361 -0.0491 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3358 -0.0486 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 2.9086 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1794 2.9087 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7806 3.9915 -1.6382 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2827 3.0599 -2.0162 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.3791 4.6750 -1.2229 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.0898 2.4481 1.5304 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.6604 3.8386 0.5486 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.6392 2.1805 -0.1706 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0908 2.4486 -1.5277 H 1 0 0 0 0 0 0 0 0 0 0 0
7.6604 3.8393 -0.5454 H 1 0 0 0 0 0 0 0 0 0 0 0
7.6386 2.1812 0.1739 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7784 3.9923 1.6387 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2803 3.0608 2.0182 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3773 4.6759 1.2248 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2307 -6.3966 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 -6.3962 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1521 -3.4357 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1525 -3.4343 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 29 1 0 0 0 0
5 59 1 0 0 0 0
6 30 1 0 0 0 0
6 60 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 41 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 42 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 14 2 0 0 0 0
12 20 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 22 1 0 0 0 0
21 29 2 0 0 0 0
22 30 2 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
M CHG 4 1 -1 2 -1 7 1 8 1
M ISO 8 45 2 46 2 47 2 48 2 49 2 50 2 51 2 52 2
M ISO 4 53 2 54 2 55 2 56 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[5,8-dihydroxy-4-[2-[oxido-bis(trideuteriomethyl)azaniumyl]ethylamino]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(trideuteriomethyl)ethanamine oxide
4.2 InChl
InChI=1S/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-24,27-28H,9-12H2,1-4H3/i1D3,2D3,3D3,4D3
4.3 InChlKey
YZBAXVICWUUHGG-MGKWXGLJSA-N
4.4 Canonical SMILES
C[N+](C)(CCNC1=C2C(=C(C=C1)NCC[N+](C)(C)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O)[O-]
4.5 lsomeric SMILES
[2H]C([2H])([2H])[N+](CCNC1=C2C(=C(C=C1)NCC[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])[O-])C(=O)C3=C(C=CC(=C3C2=O)O)O)(C([2H])([2H])[2H])[O-]
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
