CAS号:165890-26-6-1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one, 11-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bS)-rel- - 1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one, 11-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bS)-rel--科华智慧

1. 主信息

英文名:	1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one, 11-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bS)-rel-
中文名:	1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one, 11-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bS)-rel-
CAS编号:	165890-26-6
化学分子式：	C₁₇H₁₄ClNO₂
化学分子量：	299.7 g/mol
SMILES：	CN1CC2C(C1=O)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	100mg	98%	1400	-20℃	现货	-
科华智慧	1g	98%	4960	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 35 38 0 1 0 0 0 0 0999 V2000 5.1873 0.3607 1.1522 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 0.6003 -1.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -2.7571 -1.2492 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -2.4898 -0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 -0.6768 1.2594 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2646 -1.3291 0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0567 -1.8012 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -2.2696 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 0.6171 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 -0.3861 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 1.1653 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 0.5450 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -3.4109 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 1.3068 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 -0.4298 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6844 2.3288 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 1.3940 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 2.4778 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 0.4302 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 2.9858 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 1.3384 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 -0.4752 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -1.9911 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 -2.5153 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 -1.4586 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -4.2204 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 -3.8280 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3053 -2.8756 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 0.9220 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8219 -1.1435 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3473 2.7320 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 2.0983 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9059 2.9856 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1334 3.8918 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1620 2.0067 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,6S)-17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one

4.2 InChl

InChI=1S/C17H14ClNO2/c1-19-9-13-11-4-2-3-5-14(11)21-15-7-6-10(18)8-12(15)16(13)17(19)20/h2-8,13,16H,9H2,1H3/t13-,16+/m1/s1

4.3 InChlKey

OOUVAHYYJVOIIB-CJNGLKHVSA-N

4.4 Canonical SMILES

CN1CC2C(C1=O)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24

4.5 lsomeric SMILES

CN1C[C@H]2[C@@H](C1=O)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24

4.6 SDF文件

补充中

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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)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型