3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
-3.0826 -0.0090 0.0052 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1059 0.0006 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 1.2754 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 -1.2784 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 1.3797 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9768 -1.3909 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5478 0.0049 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1459 2.4921 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1607 -2.4908 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6085 2.6443 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5927 -2.6594 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 0.0066 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2418 0.0065 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4807 3.7410 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4584 -3.7433 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8622 3.8174 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 -3.8281 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6349 0.0099 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6367 0.0098 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3332 0.0116 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2329 2.5050 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2478 -2.4971 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6942 2.7293 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6778 -2.7508 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7058 0.0052 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7091 0.0050 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 4.6479 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 -4.6467 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3591 4.7825 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3305 -4.7960 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1772 0.0112 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 0.0110 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 0.0141 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
3 8 2 0 0 0 0
4 6 1 0 0 0 0
4 9 2 0 0 0 0
5 10 2 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
12 18 1 0 0 0 0
12 25 1 0 0 0 0
13 19 2 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-phenylphenothiazine
4.2 InChl
InChI=1S/C18H13NS/c1-2-8-14(9-3-1)19-15-10-4-6-12-17(15)20-18-13-7-5-11-16(18)19/h1-13H
4.3 InChlKey
WSEFYHOJDVVORU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N2C3=CC=CC=C3SC4=CC=CC=C42
4.5 lsomeric SMILES
-
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
