3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-3.1710 -3.3203 0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8863 1.7517 0.5720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3813 -0.0367 1.1436 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2409 -1.1602 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6882 -1.8335 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9017 -1.0752 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5364 -1.6328 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6786 0.0393 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 -0.8936 1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2947 -3.0339 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1720 -1.2355 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9122 -2.8166 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 1.0037 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 -0.2791 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0070 -3.5122 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9122 0.8232 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3296 0.1087 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4116 1.4390 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2130 2.3936 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4601 2.8886 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5064 -0.4614 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 2.0816 2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 1.7603 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6603 1.4801 -2.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5471 2.8497 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2085 0.3305 -2.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5414 2.3409 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 0.6447 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 -0.4416 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2105 -1.5867 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9891 -3.5874 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3676 -2.0961 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 1.8359 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 -4.4376 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 -0.3087 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5546 3.2516 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1305 1.8833 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6665 3.5760 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1488 3.4834 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7339 0.3842 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2830 -0.5387 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5526 -1.3719 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6895 2.4800 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4381 1.4216 3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 2.9186 2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7952 -2.6175 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 1.1075 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3121 2.5217 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7526 3.4650 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4354 3.4863 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6869 0.7006 -3.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0552 -0.2765 -3.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5309 -0.3229 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 2.6617 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4097 3.2211 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4051 1.7893 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 46 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 28 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 2 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
15 34 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methoxy-6-methyl-9H-carbazol-2-ol
4.2 InChl
InChI=1S/C24H29NO2/c1-15(2)7-6-8-16(3)9-10-19-22(26)12-11-18-20-13-17(4)23(27-5)14-21(20)25-24(18)19/h7,9,11-14,25-26H,6,8,10H2,1-5H3/b16-9+
4.3 InChlKey
RTEIBQDXHHQYRJ-CXUHLZMHSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1OC)NC3=C2C=CC(=C3CC=C(C)CCC=C(C)C)O
4.5 lsomeric SMILES
CC1=CC2=C(C=C1OC)NC3=C2C=CC(=C3C/C=C(\C)/CCC=C(C)C)O
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
