3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
74 75 0 1 0 0 0 0 0999 V2000
-3.6309 2.9450 -1.1598 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1618 0.7790 -1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8070 0.2855 1.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 -2.5722 1.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 -0.6970 1.7077 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0118 -2.5089 -2.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4583 -4.1505 1.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2683 -4.4063 -0.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9634 -0.5566 -0.9773 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1431 1.8777 -0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2547 0.2759 -0.2628 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 -3.3675 -1.0968 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6868 -3.0110 0.0993 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1069 -0.4876 -0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2736 0.3088 0.1814 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4954 -1.0206 1.8614 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3990 -1.9210 -0.6946 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5411 1.5347 -0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6119 -2.0029 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 1.7287 -0.6533 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3208 2.6932 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 -1.2117 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2265 1.3414 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7785 -2.0502 0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7153 0.4270 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1969 -2.6658 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 -0.7628 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0912 2.8960 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 4.0224 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0252 -1.2887 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8533 -2.4999 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7241 -4.0953 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 -3.1306 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8266 4.7105 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4299 4.5644 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5177 -3.7778 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 5.9406 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 5.7945 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 6.4826 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2099 -0.4233 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6776 -2.3539 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 1.7160 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8860 -3.0552 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3397 -1.6124 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2224 1.6699 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2281 2.6782 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3904 2.5716 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5024 -0.1594 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0374 -1.5823 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8302 -0.3052 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2073 -1.9300 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3109 2.3933 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8714 0.1526 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 2.7972 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5550 3.8376 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3582 -2.3247 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 -0.8951 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6175 -1.7202 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4021 -2.6651 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8457 -3.3708 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 -3.6163 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 -4.4857 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8156 -4.9239 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 4.2959 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2261 4.0354 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 3.0873 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5930 6.4762 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4442 6.2166 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6284 7.4402 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9096 -4.9810 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1444 0.3724 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2154 0.8089 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3937 -0.9122 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8075 -1.5954 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 66 1 0 0 0 0
2 23 2 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 27 2 0 0 0 0
6 33 2 0 0 0 0
7 36 1 0 0 0 0
7 70 1 0 0 0 0
8 36 2 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
9 50 1 0 0 0 0
10 20 1 0 0 0 0
10 23 1 0 0 0 0
10 52 1 0 0 0 0
11 18 1 0 0 0 0
11 27 1 0 0 0 0
11 53 1 0 0 0 0
12 26 1 0 0 0 0
12 32 1 0 0 0 0
12 60 1 0 0 0 0
13 24 1 0 0 0 0
13 33 1 0 0 0 0
13 61 1 0 0 0 0
14 30 1 0 0 0 0
14 40 2 0 0 0 0
15 40 1 0 0 0 0
15 71 1 0 0 0 0
15 72 1 0 0 0 0
16 40 1 0 0 0 0
16 73 1 0 0 0 0
16 74 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 25 1 0 0 0 0
20 28 1 0 0 0 0
20 45 1 0 0 0 0
21 29 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 30 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 27 1 0 0 0 0
24 31 1 0 0 0 0
24 51 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 36 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
34 37 1 0 0 0 0
34 64 1 0 0 0 0
35 38 2 0 0 0 0
35 65 1 0 0 0 0
37 39 2 0 0 0 0
37 67 1 0 0 0 0
38 39 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
4.2 InChI
InChI=1S/C24H34N8O7S/c25-24(26)27-8-4-7-14-20(36)28-11-18(33)29-16(10-19(34)35)22(38)31-15(9-13-5-2-1-3-6-13)21(37)32-17(12-40)23(39)30-14/h1-3,5-6,14-17,40H,4,7-12H2,(H,28,36)(H,29,33)(H,30,39)(H,31,38)(H,32,37)(H,34,35)(H4,25,26,27)
4.3 InChIKey
WNYJVAMZRBTOPE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CS)CC2=CC=CC=C2)CC(=O)O
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)
