3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-0.2761 -1.7011 -2.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3482 -3.2847 1.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6211 -0.9829 -0.9048 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1160 -0.6286 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2387 -1.8776 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5917 0.1925 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2231 -2.3494 0.3426 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0578 0.5464 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 -1.2148 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4654 1.7307 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0050 -0.3111 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 -0.9135 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8204 2.0578 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3599 0.0159 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1619 0.1997 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7676 1.2002 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8168 1.2570 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3994 0.1959 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7090 2.3108 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2916 1.2496 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9464 2.3071 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0263 -0.0628 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 -1.5515 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3259 -0.0749 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4740 -1.3733 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8761 -2.7730 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4106 -0.3552 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9985 1.1129 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 -2.9038 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0468 -0.6393 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4861 -1.1298 -2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7368 2.4057 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6999 -1.2376 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7550 -4.0317 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3834 -1.5229 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1379 2.9797 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0976 -0.6520 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8226 1.4546 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8567 1.3175 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 -0.6205 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4385 3.1372 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2551 1.2470 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6407 3.1282 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 31 1 0 0 0 0
2 7 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,3S,5S)-1,7-diphenylhept-1-ene-3,5-diol
4.2 InChl
InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13,18-21H,12,14-15H2/b13-11+/t18-,19+/m1/s1
4.3 InChlKey
YSRHCYXKOMRFPK-SHVSIGCLSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCC(CC(C=CC2=CC=CC=C2)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)CC[C@@H](C[C@@H](/C=C/C2=CC=CC=C2)O)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
