3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 0 0 0 0 0 0999 V2000
-0.3414 -1.4207 2.4192 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3866 -5.7962 -0.6014 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 -1.6073 2.7227 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.7375 -0.0133 2.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2583 -2.2058 3.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0510 -6.5743 -0.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0474 -6.1785 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 -6.0012 -1.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1041 3.6406 -0.2001 N 0 3 0 0 0 0 0 0 0 0 0 0
5.2893 1.9854 -0.2415 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 0.0296 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3560 -1.4170 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0227 0.9187 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3788 0.5435 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1419 2.7908 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 1.4971 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5189 -2.1365 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4039 0.4609 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7382 2.3452 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0039 0.8057 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 0.7413 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4226 1.3312 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7274 3.2488 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3127 1.2880 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3106 1.2238 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4989 -1.9964 -1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5246 3.2060 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8476 5.1033 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9787 2.2730 -1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9717 2.2191 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8380 -3.4918 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9874 -4.0996 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 -3.3518 -1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0081 3.1234 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7870 5.5597 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5320 0.9941 -2.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6926 0.9611 1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6689 -0.5889 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2720 2.7365 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5040 0.6472 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5212 0.6112 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4235 0.9240 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4455 4.2910 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 1.4815 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 1.3591 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3685 -1.4269 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1043 3.9717 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6779 2.2900 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6927 5.5959 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 5.3821 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 2.9483 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3507 2.8185 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7271 3.0051 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3230 2.6194 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9499 -4.0855 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -3.8047 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9101 4.0827 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4529 2.3757 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0660 2.8417 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7128 5.3315 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9616 5.0879 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 6.6434 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2919 0.5438 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7640 0.2364 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0108 1.2121 -3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1511 1.1217 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0150 0.1057 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4949 0.6900 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 -6.4515 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 17 1 0 0 0 0
2 6 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 32 1 0 0 0 0
6 69 1 0 0 0 0
9 15 2 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 17 2 0 0 0 0
12 26 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 24 2 0 0 0 0
16 25 1 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 33 2 0 0 0 0
26 46 1 0 0 0 0
27 34 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 35 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 36 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 37 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 32 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
M CHG 2 3 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
4.2 InChl
InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)
4.3 InChlKey
IKHKJYWPWWBSFZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)[O-]
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
