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
-1.8878 -5.8631 -0.5777 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4540 2.4055 -2.9465 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9901 1.3419 1.8921 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9062 -0.2208 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0415 0.4597 2.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1335 2.4428 -1.6910 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3520 -0.0267 -0.4483 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9042 1.3194 -0.3838 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9051 0.8908 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0864 -0.2031 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8941 2.0775 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 1.1817 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4488 2.0378 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -1.6094 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 0.6624 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 2.9631 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9859 1.5769 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 2.7177 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7275 0.4504 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 -1.9745 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0617 -2.5599 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 -3.2899 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3969 -3.8754 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 -4.2403 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0396 2.3067 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3503 -0.9709 2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5022 1.8604 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 2.1639 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8560 0.6182 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1120 3.1173 -2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 -0.2385 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0062 3.8724 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8012 3.4618 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 -1.2459 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7804 -2.2872 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5083 -3.5603 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0251 -4.6052 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7511 1.9605 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5861 2.3699 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6694 3.2826 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5214 -0.3045 2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6174 -1.7426 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2945 -1.4561 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 19 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
12 19 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
18 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate
4.2 InChl
InChI=1S/C19H17ClN2O3S/c1-24-13-7-8-15-14(9-13)18(11-3-5-12(20)6-4-11)21-16(19(26)22-15)10-17(23)25-2/h3-9,16H,10H2,1-2H3,(H,22,26)
4.3 InChlKey
OXOGNSKOSOXORL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)NC(=S)C(N=C2C3=CC=C(C=C3)Cl)CC(=O)OC
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
