3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-2.2253 -4.0204 0.3732 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 5.5014 0.2172 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.7359 -1.4480 -0.7146 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 -2.7187 1.8325 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5420 -1.5338 -0.1784 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 -0.2532 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8634 -1.4724 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1556 -0.1964 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 1.0960 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -1.6181 0.9366 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2381 2.0308 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4775 1.2360 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1273 -1.8517 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0835 -2.6324 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9329 -1.3414 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0988 1.5276 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2994 -2.5674 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 3.3896 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 1.7331 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2871 -1.7840 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7634 -1.4446 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3616 2.8988 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3312 3.8195 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9350 0.9502 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9482 0.0309 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4120 0.3688 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3169 0.4422 -1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7283 0.7161 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4921 -0.2996 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9036 -0.0256 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2855 -0.5335 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6932 -0.7849 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7286 -1.2128 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 -2.8974 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 -3.6107 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9963 -1.3431 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 0.8934 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7812 4.0990 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9288 -2.0930 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 2.8046 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8862 -1.1802 -2.2259 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2058 -2.8387 -1.6917 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3100 -1.6722 -2.1274 H 1 0 0 0 0 0 0 0 0 0 0 0
7.1904 -2.0772 -0.4159 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3843 3.2452 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4890 -2.7925 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3911 0.2882 0.0597 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5583 0.6603 -1.6566 H 1 0 0 0 0 0 0 0 0 0 0 0
9.0093 0.1649 -1.5085 H 1 0 0 0 0 0 0 0 0 0 0 0
8.5218 1.4294 -0.3671 H 1 0 0 0 0 0 0 0 0 0 0 0
8.8224 -0.2172 0.2146 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7087 0.6163 -2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4433 1.1053 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7771 -0.6894 -2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5118 -0.2002 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 23 1 0 0 0 0
3 31 1 0 0 0 0
4 10 1 0 0 0 0
4 46 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
12 19 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 22 2 0 0 0 0
16 37 1 0 0 0 0
18 23 2 0 0 0 0
18 38 1 0 0 0 0
19 24 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
M ISO 8 41 2 42 2 43 2 44 2 47 2 48 2 49 2 50 2
M ISO 1 51 2
4. 国际命名与标识
4.1 IUPAC Name
1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]-2-(1,1,2,2,3,3,4,4,4-nonadeuteriobutylamino)ethanol
4.2 InChl
InChI=1S/C26H24Cl3NO/c1-2-3-10-30-15-25(31)24-14-19(29)13-23-21(11-16-4-6-17(27)7-5-16)22-12-18(28)8-9-20(22)26(23)24/h4-9,11-14,25,30-31H,2-3,10,15H2,1H3/b21-11-/i1D3,2D2,3D2,10D2
4.3 InChlKey
YLBUTQNEBVPTES-HVYWULERSA-N
4.4 Canonical SMILES
CCCCNCC(C1=CC(=CC2=C1C3=C(C2=CC4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])NCC(C1=CC(=CC\2=C1C3=C(/C2=C/C4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)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
