CAS号:19660-77-6-二氢卟吩E6 - Chlorin e6-科华智慧

1. 主信息

英文名:	Chlorin e6
中文名:	二氢卟吩E6
CAS编号:	19660-77-6
化学分子式：	C₃₄H₃₆N₄O₆
化学分子量：	596.7 g/mol
SMILES：	CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)O)C)C)C=C)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	13-carboxy-17-(2-carboxyethyl)-15-carboxymethyl-17,18-trans-dihydro-3-vinyl-8-ethyl-2,7,12,18-tetramethylporphyrin 2-porphinepropionic acid, 18-carboxy-20-(carboxymethyl)-13-ethyl-2beta,3-dihydro-3beta,7,12,17-tetramethyl-8-vinyl- 21H,23H-porphine-2-propanoic acid, 18-carboxy-20-(carboxymethyl)-8-ethenyl-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-, (2S-trans) 21h,23h-porphine-7-propanoic acid, 3-carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-, (7S,8S)- BLC 1010

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	90%	576	2-8℃	现货	-
科华智慧	1g	90%	2760	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 80 84 0 1 0 0 0 0 0999 V2000 -4.8226 -2.7649 -4.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2878 -1.1023 -4.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7406 -0.3183 1.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8769 0.9368 0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9629 3.5566 2.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 3.6611 0.9769 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -1.4593 0.8735 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 -1.9434 -0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 1.4049 0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 1.0508 -0.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7301 -1.9513 -0.0028 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9680 -3.2681 0.1582 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7804 -1.0069 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 -1.5293 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 -2.7650 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 -4.0893 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 0.3315 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8067 -2.4439 -2.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 -3.5380 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6064 1.4348 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 0.2686 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 -3.0979 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 2.8335 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -3.6485 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9341 -2.0150 -3.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -1.7249 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 3.6344 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 2.6407 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 -2.7852 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 2.3480 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 0.5824 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5869 2.7556 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2991 -0.6215 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 1.7145 -1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 0.3568 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 3.1268 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 -4.9171 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 5.1049 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 3.3896 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 4.1134 -1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3464 -2.9643 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 1.6404 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.0900 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2621 -2.0222 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7083 -1.9946 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 -3.8874 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 -1.4973 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 -0.5013 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 -3.5253 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 -5.0004 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 -4.3898 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 -3.4757 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8061 -2.4218 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 -4.5751 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 1.0571 2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 -0.6788 2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 -1.3605 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3392 -0.7897 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 4.1540 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 0.5267 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -4.7894 2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -5.6951 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 -5.2785 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 5.3815 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 5.6175 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 5.4839 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 4.5077 -2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 4.0527 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6607 -3.9944 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5281 1.4029 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9872 0.8708 -2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2134 2.5868 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8850 -2.4818 -5.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 5.2269 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 4.7449 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5123 6.0685 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5769 -0.2839 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2326 -2.3254 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0641 -0.9593 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 3.9289 3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 73 1 0 0 0 0 2 25 2 0 0 0 0 3 35 1 0 0 0 0 3 77 1 0 0 0 0 4 35 2 0 0 0 0 5 39 1 0 0 0 0 5 80 1 0 0 0 0 6 39 2 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 8 57 1 0 0 0 0 9 20 1 0 0 0 0 9 28 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 60 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 45 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 46 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 19 2 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 21 35 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 24 2 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 24 29 1 0 0 0 0 24 37 1 0 0 0 0 26 29 2 0 0 0 0 26 33 1 0 0 0 0 27 28 1 0 0 0 0 27 38 1 0 0 0 0 28 36 1 0 0 0 0 29 41 1 0 0 0 0 30 32 1 0 0 0 0 30 36 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 34 2 0 0 0 0 32 40 1 0 0 0 0 33 58 1 0 0 0 0 34 42 1 0 0 0 0 36 59 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 40 43 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 44 2 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid

4.2 InChl

InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/t17-,21-/m0/s1

4.3 InChlKey

OYINILBBZAQBEV-UWJYYQICSA-N

4.4 Canonical SMILES

CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)O)C)C)C=C)C

4.5 lsomeric SMILES

CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)O)C)C)C=C)C

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