3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-2.8042 1.3505 0.8305 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3184 -0.1859 -0.2303 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9123 -1.1377 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8298 -0.7213 0.9138 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9268 -0.9607 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 -1.4603 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1089 -1.0864 2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5385 -0.9082 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2079 1.2277 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7389 -0.3122 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2767 2.0353 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6176 -2.2353 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9534 1.8914 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -2.1502 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5245 0.1878 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9477 -1.0308 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1648 3.4371 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8226 -2.9432 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 3.2852 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9882 -2.3414 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 4.0587 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 0.3426 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4382 -0.7430 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7823 -2.0428 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9571 -2.5363 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7836 -1.2576 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 -0.4657 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7677 -0.9374 3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7944 -2.1357 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7696 -2.7574 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7950 1.3476 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4747 -3.1343 -0.7957 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4708 -1.9185 -1.5781 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6660 -2.2255 0.1617 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0362 0.4392 -1.2153 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2614 0.2380 0.5313 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7910 0.9792 -0.1149 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8732 -0.5749 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9857 4.0611 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8475 -3.9595 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 3.7608 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9270 -2.8864 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 5.1417 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
13 19 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 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 42 1 0 0 0 0
21 43 1 0 0 0 0
M ISO 6 32 2 33 2 34 2 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-3-phenothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
4.2 InChl
InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/i2D3,3D3
4.3 InChlKey
ZZHLYYDVIOPZBE-XERRXZQWSA-N
4.4 Canonical SMILES
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CC(C)CN1C2=CC=CC=C2SC3=CC=CC=C31)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
