CAS No.: 19660-77-6 — Chlorin e6 (二氢卟吩E6)

1. Primary Information

English name:	Chlorin e6
CAS No.:	19660-77-6
Molecular formula:	C₃₄H₃₆N₄O₆
Molecular weight:	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
Structural class:
Other identifiers:	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. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	90%	576	2-8℃	in stock	-
Kehua Intelligence	1g	90%	2760	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-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

4. International Nomenclature & Identifiers

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 InChI

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 InChIKey

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 Isomeric 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

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)