3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-2.1085 3.9787 -0.5812 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0226 -6.0561 0.3333 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.0569 2.4778 0.1469 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4364 1.7816 -1.5702 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1459 0.8312 0.5446 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 0.9548 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9657 0.7894 -0.6472 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4883 0.9167 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3585 -0.1600 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5373 -0.5775 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8387 1.5142 1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7551 0.0421 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0566 -1.5819 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3407 -1.2988 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 -2.3050 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8880 -0.7282 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8360 3.0242 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0714 2.1948 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 1.3053 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3264 -2.1925 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5585 3.3853 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 2.3869 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1595 -2.2450 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2562 -3.6804 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6423 -1.5600 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1662 -3.6343 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0288 -4.3440 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6532 -2.3551 -0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5293 4.8837 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7287 -0.5662 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1066 0.0731 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 -0.2637 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1356 1.0146 1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4087 0.6776 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7868 1.3168 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4299 1.9462 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3180 0.2402 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2186 -0.1225 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8540 -1.1550 -0.1174 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5454 -1.0351 1.4915 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8859 1.2024 1.7188 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3790 1.2823 2.6069 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6690 -0.1508 0.3021 H 1 0 0 0 0 0 0 0 0 0 0 0
5.8181 -0.3366 -1.2272 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3542 3.5032 2.2458 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8238 3.4409 1.4013 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5609 3.0683 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3712 1.5033 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4222 -2.5836 0.7710 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5651 -2.7953 -0.7575 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6010 3.0492 0.1556 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0996 2.8866 -0.7528 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1057 -1.7837 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1801 -4.2266 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3959 1.6554 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 -2.5807 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 -4.1622 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5816 -2.0025 -2.0070 H 1 0 0 0 0 0 0 0 0 0 0 0
8.4460 -1.7911 -0.4715 H 1 0 0 0 0 0 0 0 0 0 0 0
7.9471 -3.4092 -0.9934 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5004 5.2452 -0.2448 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0597 5.1204 -1.0771 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0121 5.4305 0.6668 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6084 -0.1522 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0957 -0.7536 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4194 1.5050 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9070 0.9034 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 27 1 0 0 0 0
3 35 1 0 0 0 0
4 7 1 0 0 0 0
4 55 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 18 2 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 17 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 15 2 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 25 2 0 0 0 0
15 24 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
19 22 2 0 0 0 0
19 48 1 0 0 0 0
20 28 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 29 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
23 26 2 0 0 0 0
23 53 1 0 0 0 0
24 27 2 0 0 0 0
24 54 1 0 0 0 0
25 30 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 64 1 0 0 0 0
32 34 2 0 0 0 0
32 65 1 0 0 0 0
33 35 2 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
M ISO 8 39 2 40 2 41 2 42 2 43 2 44 2 45 2 46 2
M ISO 8 49 2 50 2 51 2 52 2 58 2 59 2 60 2 61 2
M ISO 2 62 2 63 2
4. 国际命名与标识
4.1 IUPAC Name
2-[bis(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)amino]-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
4.2 InChl
InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-/i1D3,2D3,3D2,4D2,5D2,6D2,13D2,14D2
4.3 InChlKey
DYLGFOYVTXJFJP-OASVJRPASA-N
4.4 Canonical SMILES
CCCCN(CCCC)CC(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])N(CC(C1=CC(=CC\2=C1C3=C(/C2=C/C4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
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
