3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 89 0 0 0 0 0 0 0999 V2000
-5.8722 -2.6710 0.3152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8720 -2.6717 -0.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 3.8527 -1.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 3.8524 1.6958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9130 3.7968 -3.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9135 3.7958 3.8254 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9848 0.3893 0.3317 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9849 0.3891 -0.3316 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5514 1.3042 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5516 1.3038 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1282 -0.2501 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1282 -0.2504 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4444 2.1601 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 2.1600 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4385 0.2797 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 0.2791 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4438 1.2593 -1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 1.2587 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9158 -1.2446 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9157 -1.2450 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0394 -1.7064 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0392 -1.7070 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5939 -3.2422 1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5937 -3.2425 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 -0.2030 -2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5784 -0.2039 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3673 -1.1930 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3672 -1.1939 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2449 2.9967 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2452 2.9964 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 2.1133 -2.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2216 2.1125 2.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5701 -1.7759 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 -1.7759 -1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 2.9753 -2.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 2.9747 2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3668 -2.7167 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3666 -2.7167 -2.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8320 -2.9715 2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4423 -4.7524 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4413 -4.7522 -1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8313 -2.9691 -2.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5701 -1.6844 -2.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5699 -1.6855 2.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1072 3.2881 -4.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1076 3.2870 4.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5241 0.2091 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5242 0.2091 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8333 0.1985 -3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8335 0.1973 3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 2.1029 -3.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8997 2.1018 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6993 -1.4230 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 -1.4228 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1268 -3.1293 3.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1266 -3.1290 -3.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7378 -3.3539 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7516 -3.4322 3.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9862 -1.8938 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3246 -5.1650 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5873 -4.9679 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3000 -5.2923 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2986 -5.2924 -2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3237 -5.1648 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5865 -4.9671 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7510 -3.4291 -3.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9843 -1.8912 -2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7375 -3.3512 -1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6892 -1.1847 -3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4846 -2.7586 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4787 -1.4943 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4844 -2.7598 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4785 -1.4952 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6889 -1.1862 3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 4.3880 -2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3563 3.7675 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 4.0736 -5.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5918 2.4243 -5.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8863 3.0083 -4.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 4.0596 5.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5719 2.4003 5.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 3.0442 4.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 29 1 0 0 0 0
3 75 1 0 0 0 0
4 30 1 0 0 0 0
4 76 1 0 0 0 0
5 35 1 0 0 0 0
5 45 1 0 0 0 0
6 36 1 0 0 0 0
6 46 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 47 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 48 1 0 0 0 0
9 13 2 0 0 0 0
9 17 1 0 0 0 0
10 14 2 0 0 0 0
10 18 1 0 0 0 0
11 15 2 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 31 2 0 0 0 0
18 32 2 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 37 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 38 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
29 35 2 0 0 0 0
30 36 2 0 0 0 0
31 35 1 0 0 0 0
31 51 1 0 0 0 0
32 36 1 0 0 0 0
32 52 1 0 0 0 0
33 37 2 0 0 0 0
33 53 1 0 0 0 0
34 38 2 0 0 0 0
34 54 1 0 0 0 0
37 55 1 0 0 0 0
38 56 1 0 0 0 0
39 57 1 0 0 0 0
39 58 1 0 0 0 0
39 59 1 0 0 0 0
40 60 1 0 0 0 0
40 61 1 0 0 0 0
40 62 1 0 0 0 0
41 63 1 0 0 0 0
41 64 1 0 0 0 0
41 65 1 0 0 0 0
42 66 1 0 0 0 0
42 67 1 0 0 0 0
42 68 1 0 0 0 0
43 69 1 0 0 0 0
43 70 1 0 0 0 0
43 71 1 0 0 0 0
44 72 1 0 0 0 0
44 73 1 0 0 0 0
44 74 1 0 0 0 0
45 77 1 0 0 0 0
45 78 1 0 0 0 0
45 79 1 0 0 0 0
46 80 1 0 0 0 0
46 81 1 0 0 0 0
46 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-(9-hydroxy-8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-10-yl)-8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-9-ol
4.2 InChl
InChI=1S/C38H36N2O6/c1-17-13-21-23-15-25(43-7)33(41)27(31(23)39-29(21)19-9-11-37(3,4)45-35(17)19)28-32-24(16-26(44-8)34(28)42)22-14-18(2)36-20(30(22)40-32)10-12-38(5,6)46-36/h9-16,39-42H,1-8H3
4.3 InChlKey
DQRAEENKHHFBHV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C(C(=C(C=C24)OC)O)C5=C6C(=CC(=C5O)OC)C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 印度九里香 |
Indian Common Jasminorange |
Murraya koenigii |
7. 相关靶点
8. 相关疾病
