3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
3.9756 -3.0330 -0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9712 -3.0379 0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 1.5006 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6685 1.4996 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5377 0.3076 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5375 0.3056 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 2.5589 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1890 2.5568 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 0.1783 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3869 0.1749 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5064 -0.6861 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5059 -0.6874 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2075 -0.9442 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 -0.9486 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 -1.8085 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 -1.8109 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 -1.9376 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1732 -1.9415 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5274 3.8770 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 3.8764 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1975 2.4840 1.3613 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2022 2.4799 -1.3600 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4230 0.9438 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4220 0.9400 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -0.6002 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8503 -0.6003 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8654 -1.0331 -1.9000 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8620 -1.0387 1.9010 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2967 -2.5791 1.8026 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2945 -2.5811 -1.8035 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7919 4.1463 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5630 3.8475 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9401 4.6895 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8005 4.1449 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 3.8493 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9493 4.6881 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4964 -2.9573 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4916 -2.9633 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 37 1 0 0 0 0
2 18 1 0 0 0 0
2 38 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 16 2 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
M ISO 6 21 2 22 2 27 2 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
2,6-dideuterio-4-[(2Z,4Z)-2,5-dideuterio-4-(3,5-dideuterio-4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
4.2 InChl
InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3-,18-4-/i3D,4D,9D,10D,11D,12D
4.3 InChlKey
NFDFQCUYFHCNBW-QNQXKPHDSA-N
4.4 Canonical SMILES
CC=C(C1=CC=C(C=C1)O)C(=CC)C2=CC=C(C=C2)O
4.5 lsomeric SMILES
[2H]C1=CC(=CC(=C1O)[2H])/C(=C(/C)\[2H])/C(=C(\C)/[2H])/C2=CC(=C(C(=C2)[2H])O)[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
