3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-2.2752 0.9095 -0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1777 3.3247 1.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6006 2.3659 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0203 -0.3072 -1.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3737 -1.5446 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1669 -3.5805 0.1977 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6635 3.1192 0.5417 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7399 -1.4480 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7844 -1.5167 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9579 -2.7508 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4462 -2.8594 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 -0.3939 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0118 2.6262 1.1597 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4341 1.5898 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0157 3.6550 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 -3.0548 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1748 -0.5568 1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3282 -0.6821 -1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4719 -3.2928 2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5242 -1.9937 -2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 4.0984 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7453 -0.9749 2.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 -2.3233 2.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6528 3.5179 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5308 1.3883 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 0.0501 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 1.7409 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1922 -0.9354 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 0.7555 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4414 -0.5827 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 -0.3438 -2.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5776 2.1261 2.0343 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1212 -4.5845 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9373 2.0774 -0.7232 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1535 0.8942 0.5732 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0196 4.5287 1.2843 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3581 4.0125 -0.3601 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9949 -4.0761 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4098 0.4977 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 0.1178 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7197 -4.3429 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6586 2.2758 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2162 -2.1964 -3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2895 4.9988 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0946 4.3864 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2172 -0.2378 3.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 -2.6273 3.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 4.2602 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0085 3.2811 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7870 2.6665 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0621 2.7722 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9561 -1.9770 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7093 1.0365 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1311 -0.6602 -3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5885 -1.0639 -3.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0554 0.6497 -3.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0011 -2.4114 -0.2335 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 13 1 0 0 0 0
2 50 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 26 1 0 0 0 0
4 31 1 0 0 0 0
5 30 1 0 0 0 0
5 57 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 17 2 0 0 0 0
10 16 1 0 0 0 0
11 19 2 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
M ISO 5 32 2 34 2 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenol
4.2 InChl
InChI=1S/C24H26N2O5/c1-29-23-13-16(27)9-10-21(23)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3/i14D2,15D2,17D
4.3 InChlKey
ZCJHEORDHXCJNB-SUPLBRQZSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)O)OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC1=CC=CC2=C1C3=CC=CC=C3N2)O)NCCOC4=C(C=C(C=C4)O)OC
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
