3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
74 78 0 0 0 0 0 0 0999 V2000
-5.1252 -3.1997 2.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0740 2.9111 0.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4657 -3.1942 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6692 2.6208 -1.6749 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6929 -1.3296 -0.5753 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5666 1.5184 -0.1279 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5244 -1.2261 -0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5026 1.8146 0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2527 -2.5351 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4576 2.4744 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6728 -1.2012 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6689 1.2779 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2820 -3.4585 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 3.4477 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 -2.7708 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 -2.6094 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8735 2.4995 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7204 2.8836 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3464 -0.0429 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3799 -2.5465 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2604 -3.2491 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0555 3.0415 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8284 3.5882 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7219 1.5154 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8370 -0.8542 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2421 -2.8628 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7472 -3.0673 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 2.7174 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3186 -4.9374 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0796 2.6037 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7464 4.9094 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4121 0.3114 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6005 -2.0646 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 3.5585 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1024 -4.4663 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3253 2.7605 2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7343 -3.1034 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2806 2.7384 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5225 -3.4274 2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4814 2.9540 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9616 -3.7078 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2692 -2.0043 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1347 1.5883 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0157 3.3074 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4289 -0.0377 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 -4.2992 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7983 4.6733 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 -3.6900 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0354 -1.9301 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7160 1.9116 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6155 3.6742 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0899 -5.3120 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3381 -5.3222 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 -5.3555 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 5.4724 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7668 5.1408 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0677 5.2757 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7384 -0.6239 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 1.2317 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4968 0.3459 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6776 -2.1312 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0053 4.5256 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6728 -5.1694 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7322 -4.7196 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1877 -4.6140 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3169 3.6861 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4534 1.9264 2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1946 2.7920 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1068 -2.5975 2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -3.4841 3.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8244 -4.3750 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7210 3.7953 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9968 3.0957 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8145 2.0102 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
1 39 1 0 0 0 0
2 38 1 0 0 0 0
2 40 1 0 0 0 0
3 37 2 0 0 0 0
4 38 2 0 0 0 0
5 11 1 0 0 0 0
5 16 2 0 0 0 0
6 12 2 0 0 0 0
6 18 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
7 58 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
8 59 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 19 2 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 26 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 21 1 0 0 0 0
17 28 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 2 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 27 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 34 2 0 0 0 0
23 47 1 0 0 0 0
24 30 2 0 0 0 0
24 32 1 0 0 0 0
25 32 2 0 0 0 0
25 33 1 0 0 0 0
26 37 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 33 2 0 0 0 0
27 35 1 0 0 0 0
28 38 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 34 1 0 0 0 0
30 36 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
4.2 InChI
InChI=1S/C32H34N4O4/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22/h11-16,33-34H,7-10H2,1-6H3
4.3 InChIKey
CEPCOHFDZYMQHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=CC3=C(C=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)OC)CCC(=O)OC)C)C
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)
